1-methyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 603591
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: N1(C(=O)CCC(C(=O)Nc2cnc(cc2)C)C1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)Nc1ccc(nc1)C
• InChI: InChI=1S/C13H17N3O2/c1-9-3-5-11(7-14-9)15-13(18)10-4-6-12(17)16(2)8-10/h3,5,7,10H,4,6,8H2,1-2H3,(H,15,18)
• InChIKey: WTFITPMQNNAIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-methyl-N-(6-methylpyridin-3-yl)-6-oxopiperidine-3-carboxamide
• 别名: 1-methyl-N-(6-methyl-3-pyridinyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.823517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.29916018
• LogD (pH = 7.4): -0.18637815
• Log P: -0.18471296
• 摩尔折射率: 68.5534 cm^3
• 极化性: 25.781582 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.72
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2