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

• ChemBase编号: 641305
• 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)N(CC1CCCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(CC1CCCC1)C
• InChI: InChI=1S/C24H38N4O/c1-26(17-20-6-2-3-7-20)24(29)22-9-5-13-28(19-22)23-10-14-27(15-11-23)18-21-8-4-12-25-16-21/h4,8,12,16,20,22-23H,2-3,5-7,9-11,13-15,17-19H2,1H3
• InChIKey: ITODHWQVUBJKDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3350499
• LogD (pH = 7.4): -0.47411597
• Log P: 2.2629185
• 摩尔折射率: 118.8824 cm^3
• 极化性: 46.502415 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.91
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6