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

• ChemBase编号: 487703
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: C1(C(=O)N(CCN2CCCC2)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(CCN1CCCC1)C
• InChI: InChI=1S/C24H39N5O/c1-26(16-17-27-11-2-3-12-27)24(30)22-7-5-13-29(20-22)23-8-14-28(15-9-23)19-21-6-4-10-25-18-21/h4,6,10,18,22-23H,2-3,5,7-9,11-17,19-20H2,1H3
• InChIKey: LQKXBDJMACJRRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.530673
• LogD (pH = 7.4): -2.937468
• Log P: 1.0176458
• 摩尔折射率: 123.2985 cm^3
• 极化性: 48.02724 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.01
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7