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4969-02-2 分子结构
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1-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine

ChemBase编号:224
分子式:C20H23NS
平均质量:309.46832
单一同位素质量:309.15512074
SMILES和InChIs

SMILES:
S1c2c(C(CC3CCCN(C3)C)c3c1cccc3)cccc2
Canonical SMILES:
CN1CCCC(C1)CC1c2ccccc2Sc2c1cccc2
InChI:
InChI=1S/C20H23NS/c1-21-12-6-7-15(14-21)13-18-16-8-2-4-10-19(16)22-20-11-5-3-9-17(18)20/h2-5,8-11,15,18H,6-7,12-14H2,1H3
InChIKey:
MJFJKKXQDNNUJF-UHFFFAOYSA-N

引用这个纪录

CBID:224 http://www.chembase.cn/molecule-224.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-methyl-3-(9H-thioxanthen-9-ylmethyl)piperidine
IUPAC传统名
metixene
商标名
Atosil
Contalyl
Methixart
Tremaril
Tremaril hydrochloride
Tremonil
Trest
别名
Methixen [German]
Methixene
Methixene hydrochloride
Metisene [DCIT]
Metixene hydrochloride
Metixeno [INN-Spanish]
Metixenum [INN-Latin]
Metixene
CAS号
4969-02-2
PubChem SID
160963687
46508970
PubChem CID
4167

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
DrugBank DB00340 external link
PubChem 4167 external link
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) 1.7270386  LogD (pH = 7.4) 3.1309526 
Log P 5.0647764  摩尔折射率 97.1684 cm3
极化性 37.758297 Å3 极化表面积 3.24 Å2
可自由旋转的化学键 里宾斯基五规则 false 
Log P 5.51  LOG S -6.48 
溶解度 1.02e-04 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Soluble as HCl salt expand 查看数据来源
疏水性(logP)
4.7 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00340 external link
Item Information
Drug Groups approved
Description Metixene (or methixene) is a anticholinergic used as an anti-parkinson drug. [Wikipedia]
Indication Used for the symptomatic treatment of parkinsonism.
Pharmacology Metixene is a tertiary antimuscarinic with actions similar to those of atropine; it also has antihistaminic and direct antispasmodic properties. It is used for the symptomatic treatment of parkinsonism, including the alleviation of the extrapyramidal syndrome induced by other drugs such as phenothiazines, but, like other antimuscarinics, it is of no value against tardive dyskinesias. Metixene has been discontinued.
Toxicity Signs of overdose include dilated and sluggish pupils, warm, dry skin, facial flushing, decreased secretions of the mouth, pharynx, nose, and bronchi, foul-smelling breath, elevated temperature, tachycardia, cardiac arrhythmias, decreased bowel sounds, urinary retention, delirium, disorientation, anxiety, hallucinations, illusions, confusion, incoherence, agitation, hyperactivity, ataxia, loss of memory, paranoia, combativeness, and seizures.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic. Metabolism occurs via sulfoxydation and N-demethylation.
Absorption Absorbed in the gastrointestinal tract following oral administration, however the extent of absorption is not known.
References
[Link]
External Links
Wikipedia

参考文献

参考文献

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专利

专利

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