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2062-78-4 分子结构
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1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase编号:971
分子式:C28H29F2N3O
平均质量:461.5461664
单一同位素质量:461.227869
SMILES和InChIs

SMILES:
Fc1ccc(C(CCCN2CCC(n3c4c([nH]c3=O)cccc4)CC2)c2ccc(F)cc2)cc1
Canonical SMILES:
Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
InChI:
InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
InChIKey:
YVUQSNJEYSNKRX-UHFFFAOYSA-N

引用这个纪录

CBID:971 http://www.chembase.cn/molecule-971.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
1-{1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC传统名
pimozide
商标名
Halomonth
Neoperidole
Opiran
Orap
别名
Pimozidum [INN-Latin]
Pimozida [INN-Spanish]
Pimozide
Pimozide
1-[1-[4,4-Bis(p-fluorophenyl)butyl]-4-piperidyl]-2-benzimidazolinone
1-[4,4-Bis(p-fluorophenyl)butyl]-4-(2-oxo-1-benzimidazolinyl)piperidine
NSC 170984
Orap
Primozide
R 6238
1-(1-(4,4-bis(4-fluorophenyl)butyl)-4-piperidinyl)-1,3-dihydro-2h-benzimidazol-2-one
1-[1-[4,4-Bis(4-fluorophenyl)butyl]-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
CAS号
2062-78-4
EC号
218-171-7
MDL号
MFCD00055081
PubChem SID
160964434
24277923
46507096
PubChem CID
16362
CHEBI ID
8212
ATC码
N05AG02
CHEMBL
1423
Chemspider ID
15520
DrugBank ID
DB01100
IUPHAR配体索引
90
KEGG ID
D00560
美国药典/FDA物质标识码
1HIZ4DL86F
维基百科标题
Pimozide
Medline Plus
a686018

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 12.898585  质子受体
质子供体 LogD (pH = 5.5) 3.0353284 
LogD (pH = 7.4) 4.8004894  Log P 5.8257136 
摩尔折射率 132.2078 cm3 极化性 49.5421 Å3
极化表面积 35.58 Å2 可自由旋转的化学键
里宾斯基五规则 false 
Log P 6.36  LOG S -5.43 
溶解度 1.73e-03 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
10 mg/L expand 查看数据来源
DMSO: soluble18 mg/mL expand 查看数据来源
H2O: insoluble expand 查看数据来源
熔点
215-218°C expand 查看数据来源
疏水性(logP)
5.6 expand 查看数据来源
保存条件
Room Temperature (15-30°C) expand 查看数据来源
RTECS编号
DE1750000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
联合国危险货物编号
2811 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
联合国危险货物包装类别(PG)
III expand 查看数据来源
澳大利亚Hazchem
2X expand 查看数据来源
危险公开号
22 expand 查看数据来源
R:22 expand 查看数据来源
安全公开号
36 expand 查看数据来源
S:36/37/39 expand 查看数据来源
欧盟危险货物分类
T2 expand 查看数据来源
欧盟危险识别号(EUHIN)
6.1B expand 查看数据来源
美国ERG指导号
154 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302 expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
作用靶点
Others expand 查看数据来源
给药途径
oral only expand 查看数据来源
生物利用度
at least 40 to 50% expand 查看数据来源
排泄
urine, and to a lesser extent in feces expand 查看数据来源
半衰期
2 to 3 days (average in one study 55 hours) expand 查看数据来源
代谢
hepatic, by cytochrome P450, isoenzymes 3A, and 1A2; metabolites are inactive expand 查看数据来源
法定药品分级
Rx-only, not a controlled narcotic expand 查看数据来源
妊娠期药物分类
Teratogenic data in rats exist : drug should only be used when the benefit clearly exceeds the potential harm to the unborn expand 查看数据来源
相关基因信息
human ... ABCB1(5243), CACNA1G(8913), CYP3A4(1576), DRD2(1813), HTR7(3363), KCNH1(3756), KCNH2(3757), OPRD1(4985)mouse ... Abcb1a(18671), Abcb1b(18669)rat ... Scnn1g(24768) expand 查看数据来源
纯度
98% expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals -  02153787 external link
Calcium channel antagonist.
DrugBank -  DB01100 external link
Item Information
Drug Groups approved
Description A diphenylbutylpiperidine that is effective as an antipsychotic agent and as an alternative to haloperidol for the suppression of vocal and motor tics in patients with Tourette syndrome. Although the precise mechanism of action is unknown, blockade of postsynaptic dopamine receptors has been postulated. (From AMA Drug Evaluations Annual, 1994, p403)
Indication Used for the suppression of motor and phonic tics in patients with Tourette's Disorder who have failed to respond satisfactorily to standard treatment.
Pharmacology Pimozide is an orally active antipsychotic drug product which shares with other antipsychotics the ability to blockade dopaminergic receptors on neurons in the central nervous system. However, receptor blockade is often accompanied by a series of secondary alterations in central dopamine metabolism and function which may contribute to both pimozide's therapeutic and untoward effects. In addition, pimozide, in common with other antipsychotic drugs, has various effects on other central nervous system receptor systems which are not fully characterized. Pimozide also has less potential for inducing sedation and hypotension as it has more specific dopamine receptor blocking activity than other neuroleptic agents (and is therefore a suitable alternative to haloperidol).
Toxicity LD50 = 1100 mg/kg (rat, oral), 228 mg/kg (mouse, oral)
Affected Organisms
Humans and other mammals
Biotransformation Notable first-pass metabolism in the liver, primarily by N-dealkylation via the cytochrome P450 isoenzymes CYP3A and CYP1A2 (and possibly CYP2D6). The activity of the two major metabolites has not been determined.
Absorption Greater than 50% absorption after oral administration. Serum peak appears 6-8 hours post ingestion.
Half Life 29 ± 10 hours (single-dose study of healthy volunteers).
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  P1793 external link
Biochem/physiol Actions
D2 dopamine receptor antagonist; binds with high affinity to the cloned 5-HT7 receptor; Ca2+ channel antagonist; antipsychotic
Toronto Research Chemicals -  P447800 external link
Pimozide is a D2 dopamine receptor antagonist. Pimozide binds with high affinity to the cloned 5-HT7 receptor. Pimozide is also a Ca2+ channel antagonist. Pimozide is used as an antipsychotic.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Liu, J., et al.: Br. J. Pharmacol., 126, 245 (1999)
  • Richelson, E., et al.: Life Sci., 68, 29 (1999)
  • Santi, C., et al.: J. Neurosci., 22, 396 (1999)
  • Mariot, P., et al.: J. Biol. Chem., 277, 10824 (1999)
  • Nikonenko, I., et al.: Mol. Pharmacol., 68, 84 (2
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专利

专利

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