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

• ChemBase编号: 822954
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CCCCCC1
• InChI: InChI=1S/C24H38N4O/c29-24(26-22-7-3-1-2-4-8-22)21-6-5-15-28(19-21)23-11-16-27(17-12-23)18-20-9-13-25-14-10-20/h9-10,13-14,21-23H,1-8,11-12,15-19H2,(H,26,29)
• InChIKey: AFPQYUYJYSPLJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.997788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.061537
• LogD (pH = 7.4): -0.06085321
• Log P: 2.613367
• 摩尔折射率: 118.4569 cm^3
• 极化性: 46.502155 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.75
• LOG S: -3.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5