1-[1-(cyclopentylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 712828
• 分子式: C22H32F3N3
• 平均质量: 395.5047896
• 单一同位素质量: 395.2548327
• SMILES: C(c1cc(N2CCN(C3CN(CC4CCCC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CC1CCCC1)(F)F
• InChI: InChI=1S/C22H32F3N3/c23-22(24,25)19-7-3-8-20(15-19)27-11-13-28(14-12-27)21-9-4-10-26(17-21)16-18-5-1-2-6-18/h3,7-8,15,18,21H,1-2,4-6,9-14,16-17H2
• InChIKey: ICHVNAMBASXGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopentylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(cyclopentylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(cyclopentylmethyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3309113
• LogD (pH = 7.4): 2.1450655
• Log P: 4.960181
• 摩尔折射率: 108.8847 cm^3
• 极化性: 40.890392 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.54
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4