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

• ChemBase编号: 688661
• 分子式: C22H32F3N3
• 平均质量: 395.5047896
• 单一同位素质量: 395.2548327
• SMILES: C(c1cc(N2CCN(C3CN(C4CCCCC4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1CCCCC1)(F)F
• InChI: InChI=1S/C22H32F3N3/c23-22(24,25)18-6-4-9-20(16-18)26-12-14-27(15-13-26)21-10-5-11-28(17-21)19-7-2-1-3-8-19/h4,6,9,16,19,21H,1-3,5,7-8,10-15,17H2
• InChIKey: JLJJWPVFKRCCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-cyclohexyl-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): 1.4517281
• LogD (pH = 7.4): 2.2380483
• Log P: 5.0897374
• 摩尔折射率: 108.7549 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: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.28
• LOG S: -4.64
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3