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

• ChemBase编号: 818469
• 分子式: C21H30F3N3
• 平均质量: 381.4782096
• 单一同位素质量: 381.23918264
• SMILES: C(c1cc(N2CCN(C3CN(C4CCCC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCCC1)(F)F
• InChI: InChI=1S/C21H30F3N3/c22-21(23,24)17-5-3-8-19(15-17)25-11-13-26(14-12-25)20-9-4-10-27(16-20)18-6-1-2-7-18/h3,5,8,15,18,20H,1-2,4,6-7,9-14,16H2
• InChIKey: AOGKAOUCTAPNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopentylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-cyclopentylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-cyclopentyl-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): 1.0231621
• LogD (pH = 7.4): 1.9633992
• Log P: 4.645169
• 摩尔折射率: 104.1539 cm^3
• 极化性: 39.057545 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.27
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3