1-(1-cycloheptylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 698645
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C2CCN(CC2)C2CCCCCC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCCCCC1)NCc1cccnc1
• InChI: InChI=1S/C24H38N4O/c29-24(26-19-20-6-5-13-25-18-20)21-9-14-27(15-10-21)23-11-16-28(17-12-23)22-7-3-1-2-4-8-22/h5-6,13,18,21-23H,1-4,7-12,14-17,19H2,(H,26,29)
• InChIKey: DWPPJKCVZXZXDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.372984
• LogD (pH = 7.4): -1.0872096
• Log P: 2.4574597
• 摩尔折射率: 118.6109 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.2
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5