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

• ChemBase编号: 755726
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(CC(C(=O)NCC2(O)CCCCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C24H38N4O2/c29-23(26-19-24(30)10-2-1-3-11-24)21-5-4-14-28(18-21)22-8-15-27(16-9-22)17-20-6-12-25-13-7-20/h6-7,12-13,21-22,30H,1-5,8-11,14-19H2,(H,26,29)
• InChIKey: VIHMGDQCEAFESK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.389059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2694945
• LogD (pH = 7.4): -1.3425817
• Log P: 1.4024651
• 摩尔折射率: 120.0378 cm^3
• 极化性: 47.11126 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.94
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6