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

• ChemBase编号: 383788
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(CC(C(=O)NCC2CCCCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCC1CCCCC1
• InChI: InChI=1S/C24H38N4O/c29-24(26-17-20-6-2-1-3-7-20)22-9-5-13-28(19-22)23-10-14-27(15-11-23)18-21-8-4-12-25-16-21/h4,8,12,16,20,22-23H,1-3,5-7,9-11,13-15,17-19H2,(H,26,29)
• InChIKey: KHPGMHBVZFAQEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.092813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0987043
• LogD (pH = 7.4): -0.23320511
• Log P: 2.4838111
• 摩尔折射率: 118.5867 cm^3
• 极化性: 46.502415 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.13
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6