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

• ChemBase编号: 742194
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C24H38N4O/c29-24(26-17-21-8-4-12-25-16-21)22-9-5-13-28(19-22)23-10-14-27(15-11-23)18-20-6-2-1-3-7-20/h4,8,12,16,20,22-23H,1-3,5-7,9-11,13-15,17-19H2,(H,26,29)
• InChIKey: YBBUTNNPHGABJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5350363
• LogD (pH = 7.4): -1.1751753
• Log P: 2.4838111
• 摩尔折射率: 118.5867 cm^3
• 极化性: 46.502384 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: 2.85
• LOG S: -3.29
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6