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

• ChemBase编号: 475362
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1(CO)CCCCC1
• Canonical SMILES: OCC1(CCCCC1)NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H38N4O2/c29-19-24(10-2-1-3-11-24)26-23(30)21-7-5-13-28(18-21)22-8-14-27(15-9-22)17-20-6-4-12-25-16-20/h4,6,12,16,21-22,29H,1-3,5,7-11,13-15,17-19H2,(H,26,30)
• InChIKey: GPYIXQMXIDMGLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.215621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1846702
• LogD (pH = 7.4): -1.1777803
• Log P: 1.4024651
• 摩尔折射率: 120.0378 cm^3
• 极化性: 47.111515 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