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113-45-1 分子结构
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methyl 2-phenyl-2-(piperidin-2-yl)acetate

ChemBase编号:305
分子式:C14H19NO2
平均质量:233.30616
单一同位素质量:233.14157885
SMILES和InChIs

SMILES:
O(C(=O)C(C1NCCCC1)c1ccccc1)C
Canonical SMILES:
COC(=O)C(c1ccccc1)C1CCCCN1
InChI:
InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
InChIKey:
DUGOZIWVEXMGBE-UHFFFAOYSA-N

引用这个纪录

CBID:305 http://www.chembase.cn/molecule-305.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
methyl 2-phenyl-2-(piperidin-2-yl)acetate
IUPAC传统名
methylphenidate
商标名
Ritalin-SR
Ritaline
Ritcher Works
Daytrana
Metadate
Metadate CD
Metadate ER
Methylin
Methylin ER
Methylofenidan
Methylphenidan
Methypatch
Plimasine
PMS-Methylphenidate
Riphenidate
Ritalin
Ritalin hydrochloride
Ritalin LA
Ritalin SR
4311/B Ciba
Calocain
Centedein
Centedrin
Centedrine
Centredin
Concerta
Focalin
Focalin XR
Methylphen
Meridil
Concerta, Methylin, Ritalin
别名
Methyl phenidyl acetate
Methylphenidate HCl
Methylphenidate hydrochloride
Methylphenidatum [INN-Latin]
Methylphenidylacetate hydrochloride
Metilfenidat hydrochloride
Metilfenidato [INN-Spanish]
Metilfenidato [Italian]
Phenidylate
d-methylphenidate HCl
methylphenidate
Methylphenidate
CAS号
113-45-1
PubChem SID
46505929
160963768
PubChem CID
4158
CHEBI ID
6887
ATC码
N06BA04
CHEMBL
796
Chemspider ID
4015
DrugBank ID
DB00422
KEGG ID
D04999
美国药典/FDA物质标识码
207ZZ9QZ49
维基百科标题
Methylphenidate
Medline Plus
a682188

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) -0.8258359  LogD (pH = 7.4) 0.5692904 
Log P 2.254935  摩尔折射率 66.7282 cm3
极化性 26.621723 Å3 极化表面积 38.33 Å2
可自由旋转的化学键 里宾斯基五规则 true 
Log P 1.47  LOG S -3.11 
溶解度 1.82e-01 g/l 

分子性质

分子性质

理化性质 药理学性质 生物活性(PubChem)
溶解度
1255mg/L expand 查看数据来源
熔点
214°C (417.2°F) expand 查看数据来源
疏水性(logP)
2.1 expand 查看数据来源
给药途径
Oral, Transdermal expand 查看数据来源
生物利用度
11–52% expand 查看数据来源
依赖倾向
Moderate expand 查看数据来源
排泄
Urine expand 查看数据来源
半衰期
Immediate release tablets = 4 hours; extended release capsules = 7-12 hours expand 查看数据来源
代谢
Liver (80%) expand 查看数据来源
蛋白结合率
30% expand 查看数据来源
法定药品分级
POM (UK) expand 查看数据来源
Rx-only expand 查看数据来源
Schedule 8 (Australia) expand 查看数据来源
Schedule II (US) expand 查看数据来源
Schedule III (Canada) expand 查看数据来源
妊娠期药物分类
C expand 查看数据来源
美国(FDA)药品许可证
Methylphenidate expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB00422 external link
Item Information
Drug Groups approved; investigational
Description A central nervous system stimulant used most commonly in the treatment of attention-deficit disorders in children and for narcolepsy. Its mechanisms appear to be similar to those of dextroamphetamine. [PubChem]
Indication For use as an integral part of a total treatment program which typically includes other remedial measures (psychological, educational, social) for a stabilizing effect in children with a behavioral syndrome characterized by the following group of developmentally inappropriate symptoms: moderate-to-severe distractibility, short attention span, hyperactivity, emotional lability, and impulsivity.
Pharmacology Methylphenidate is a central nervous system stimulant used most commonly in the treatment of attention-deficit disorders in children and for narcolepsy. Its mechanisms appear to be similar to those of dextroamphetamine.
Toxicity Symptoms of overdose include vomiting, agitation, tremors, hyperreflexia, muscle twitching, convulsions (may be followed by coma), euphoria, confusion, hallucinations, delirium, sweating, flushing, headache, hyperpyrexia, tachycardia, palpitations, cardiac arrhythmias, hypertension, mydriasis, and dryness of mucous membranes. LD50=190mg/kg (orally in mice)
Affected Organisms
Humans and other mammals
Biotransformation Hepatic, methylphenidate is metabolized primarily by de-esterification to ritalinic acid (α-phenyl-2-piperidine acetic acid, PPAA), which has little to no pharmacologic activity.
Absorption Readily absorbed in a biphasic manner. It reaches peak absorption at approximately two hours for the first phase and five hours for the second phase. Bioavailability is low (approximately 30%)
Half Life 2.4 hours in children and 2.1 hours in adults
Protein Binding Low (approximately 15%)
References
Keating GM, McClellan K, Jarvis B: Methylphenidate (OROS formulation). CNS Drugs. 2001;15(6):495-500; discussion 501-3. [Pubmed]
Markowitz JS, DeVane CL, Pestreich LK, Patrick KS, Muniz R: A comprehensive in vitro screening of d-, l-, and dl-threo-methylphenidate: an exploratory study. J Child Adolesc Psychopharmacol. 2006 Dec;16(6):687-98. [Pubmed]
Fone KC, Nutt DJ: Stimulants: use and abuse in the treatment of attention deficit hyperactivity disorder. Curr Opin Pharmacol. 2005 Feb;5(1):87-93. [Pubmed]
Sharma RP, Javaid JI, Pandey GN, Easton M, Davis JM: Pharmacological effects of methylphenidate on plasma homovanillic acid and growth hormone. Psychiatry Res. 1990 Apr;32(1):9-17. [Pubmed]
Shults T, Kownacki AA, Woods WE, Valentine R, Dougherty J, Tobin T: Pharmacokinetics and behavioral effects of methylphenidate in Thoroughbred horses. Am J Vet Res. 1981 May;42(5):722-6. [Pubmed]
External Links
Wikipedia
RxList
PDRhealth
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Keating GM, McClellan K, Jarvis B: Methylphenidate (OROS formulation). CNS Drugs. 2001;15(6):495-500; discussion 501-3. Pubmed
  • Markowitz JS, DeVane CL, Pestreich LK, Patrick KS, Muniz R: A comprehensive in vitro screening of d-, l-, and dl-threo-methylphenidate: an exploratory study. J Child Adolesc Psychopharmacol. 2006 Dec;16(6):687-98. Pubmed
  • Fone KC, Nutt DJ: Stimulants: use and abuse in the treatment of attention deficit hyperactivity disorder. Curr Opin Pharmacol. 2005 Feb;5(1):87-93. Pubmed
  • Sharma RP, Javaid JI, Pandey GN, Easton M, Davis JM: Pharmacological effects of methylphenidate on plasma homovanillic acid and growth hormone. Psychiatry Res. 1990 Apr;32(1):9-17. Pubmed
  • Shults T, Kownacki AA, Woods WE, Valentine R, Dougherty J, Tobin T: Pharmacokinetics and behavioral effects of methylphenidate in Thoroughbred horses. Am J Vet Res. 1981 May;42(5):722-6. Pubmed
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专利

专利

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