N-methyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 361275
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ncccc2C)C)C1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1ncccc1C)C)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c1-16-6-5-12-23-19(16)15-24(2)21(27)17-8-9-20(26)25(14-17)13-10-18-7-3-4-11-22-18/h3-7,11-12,17H,8-10,13-15H2,1-2H3
• InChIKey: YPKMPCBMHSYMJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-pyridinyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.93361986
• LogD (pH = 7.4): 1.0333205
• Log P: 1.0346762
• 摩尔折射率: 103.0647 cm^3
• 极化性: 39.99102 Å^3
• 极化表面积: 66.4 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: 0.45
• LOG S: -2.51
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6