N-[(4,6-dimethylpyridin-3-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 864577
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(cc(nc2)C)C)C1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1cnc(cc1C)C
• InChI: InChI=1S/C16H23N3O2/c1-4-19-10-13(5-6-15(19)20)16(21)18-9-14-8-17-12(3)7-11(14)2/h7-8,13H,4-6,9-10H2,1-3H3,(H,18,21)
• InChIKey: NCMYANQBWSCXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(4,6-dimethyl-3-pyridinyl)methyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.425492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4020714
• LogD (pH = 7.4): 0.35850212
• Log P: 0.39242107
• 摩尔折射率: 81.3974 cm^3
• 极化性: 31.22302 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.58
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4