3,3-dimethyl-1-[(1r,4r)-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]urea

• ChemBase编号: 126430
• 分子式: C21H32Cl2N4O
• 平均质量: 427.41098
• 单一同位素质量: 426.19531702
• SMILES: CN(C(=O)N[C@H]1CC[C@@H](CC1)CCN1CCN(CC1)c1c(c(ccc1)Cl)Cl)C
• Canonical SMILES: O=C(N(C)C)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-
• InChIKey: KPWSJANDNDDRMB-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(1r,4r)-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]urea
• IUPAC传统名: cariprazine
• 别名: N'-[trans-4-[2-[4-(2,3-Dichlorophenyl)-1-piperazinyl]ethyl]cyclohexyl]-N,N-dimethylurea; RGH 188; Cariprazine

登记号

• CAS号: 839712-12-8
• PubChem SID: 162220764
• PubChem CID: 11154555
• Chemspider ID: 25999972
• 美国药典/FDA物质标识码: F6RJL8B278
• 维基百科标题: Cariprazine

理论计算性质

• Acid pKa: 15.681486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6821259
• LogD (pH = 7.4): 3.4328609
• Log P: 4.05645
• 摩尔折射率: 117.8102 cm^3
• 极化性: 45.284626 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 法定药品分级: Non-regulated

详细说明

Toronto Research Chemicals - C183490

Cariprazine is an orally active D2/D3 dopamine receptor antagonist. Cariprazine is an antipsychotic drug candidate for the potential treatment of schizophrenia, bipolar mania and depression

参考文献

• Gruender, G. et al.: Curr. Opin. Invest. Drugs, 11, 823 (2010): Seneca, N. et al.: Psychopharmacology, 218, 579 (2011)
• Kiss, B. et al.: J. Pharmacol. Exp. Therap., 333, 328 (2011)