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

• ChemBase编号: 368207
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C24H39N5O/c1-26-13-7-22(8-14-26)27(2)24(30)21-6-4-12-29(19-21)23-9-15-28(16-10-23)18-20-5-3-11-25-17-20/h3,5,11,17,21-23H,4,6-10,12-16,18-19H2,1-2H3
• InChIKey: KIQZOCWMRIKZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-methylpiperidin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(1-methylpiperidin-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-(1-methylpiperidin-4-yl)-1'-(pyridin-3-ylmethyl)-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): -6.9021916
• LogD (pH = 7.4): -3.2349758
• Log P: 0.62001
• 摩尔折射率: 123.1895 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -1.79
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5