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

• ChemBase编号: 512600
• 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(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCC1CCCC1
• InChI: InChI=1S/C24H38N4O/c29-24(26-13-9-20-5-1-2-6-20)22-8-4-14-28(19-22)23-10-15-27(16-11-23)18-21-7-3-12-25-17-21/h3,7,12,17,20,22-23H,1-2,4-6,8-11,13-16,18-19H2,(H,26,29)
• InChIKey: PJVLFAPBKMWLCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.103085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.176658
• LogD (pH = 7.4): -0.3111589
• Log P: 2.4058573
• 摩尔折射率: 118.6637 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: 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