N-(2-cyclopentylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 512674
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(CC(C(=O)NCCC2CCCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCC1CCCC1
• InChI: InChI=1S/C24H38N4O/c29-24(26-14-9-20-4-1-2-5-20)22-6-3-15-28(19-22)23-10-16-27(17-11-23)18-21-7-12-25-13-8-21/h7-8,12-13,20,22-23H,1-6,9-11,14-19H2,(H,26,29)
• InChIKey: STFJEKKYUJIBQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyclopentylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-cyclopentylethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-cyclopentylethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.118586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2661023
• LogD (pH = 7.4): -0.33919
• Log P: 2.4058573
• 摩尔折射率: 118.6637 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7