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

• ChemBase编号: 847904
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1cnccc1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C19H30N4O/c1-21-11-7-18(8-12-21)23-10-4-6-17(15-23)19(24)22(2)14-16-5-3-9-20-13-16/h3,5,9,13,17-18H,4,6-8,10-12,14-15H2,1-2H3
• InChIKey: CPWXQOSNIVJSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-(1-methylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: N,1'-dimethyl-N-(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): -4.613293
• LogD (pH = 7.4): -2.366328
• Log P: 0.5932039
• 摩尔折射率: 97.7384 cm^3
• 极化性: 38.015553 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -0.97
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4