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

• ChemBase编号: 567674
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1(C)CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1(C)CCCCC1
• InChI: InChI=1S/C24H38N4O/c1-24(11-3-2-4-12-24)26-23(29)21-8-6-14-28(19-21)22-9-15-27(16-10-22)18-20-7-5-13-25-17-20/h5,7,13,17,21-22H,2-4,6,8-12,14-16,18-19H2,1H3,(H,26,29)
• InChIKey: REEQRGDTFZNXPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.882381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1377604
• LogD (pH = 7.4): -0.13087253
• Log P: 2.4493752
• 摩尔折射率: 118.4941 cm^3
• 极化性: 46.502415 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: 2.73
• LOG S: -3.14
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5