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

• ChemBase编号: 846143
• 分子式: C22H27F3N4
• 平均质量: 404.4717896
• 单一同位素质量: 404.21878154
• SMILES: C(c1cc(N2CCN(C3CN(Cc4cnccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C22H27F3N4/c23-22(24,25)19-5-1-6-20(14-19)28-10-12-29(13-11-28)21-7-3-9-27(17-21)16-18-4-2-8-26-15-18/h1-2,4-6,8,14-15,21H,3,7,9-13,16-17H2
• InChIKey: MORMPUYFYCRRMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63179207
• LogD (pH = 7.4): 2.408571
• Log P: 3.7972674
• 摩尔折射率: 110.1964 cm^3
• 极化性: 41.110237 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.51
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4