N-cyclohexyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 639931
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1CCCCC1)C
• Canonical SMILES: O=C(N(C1CCCCC1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H38N4O/c1-26(22-9-3-2-4-10-22)24(29)21-8-6-14-28(19-21)23-11-15-27(16-12-23)18-20-7-5-13-25-17-20/h5,7,13,17,21-23H,2-4,6,8-12,14-16,18-19H2,1H3
• InChIKey: PHPIQBQROAYIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclohexyl-N-methyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2087972
• LogD (pH = 7.4): -0.28213888
• Log P: 2.3924744
• 摩尔折射率: 118.7526 cm^3
• 极化性: 46.502415 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.93
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5