6-ethyl-3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 763379
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C16H24N2O4/c1-4-13-11(2)9-12(14(20)17(13)3)15(21)18-7-5-16(22,10-19)6-8-18/h9,19,22H,4-8,10H2,1-3H3
• InChIKey: AJEAFKBCSNEQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-3-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-3-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1,5-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0121276
• LogD (pH = 7.4): -1.0121269
• Log P: -1.0121268
• 摩尔折射率: 85.1632 cm^3
• 极化性: 31.95482 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.36
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3