5-acetyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 463167
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-12-4-5-17(21-11-12)20(27)6-8-23(9-7-20)19(26)16-10-15(14(3)24)13(2)22-18(16)25/h4-5,10-11,27H,6-9H2,1-3H3,(H,22,25)
• InChIKey: NBTKYQKCVUREBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.188683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25943083
• LogD (pH = 7.4): -0.14319108
• Log P: -0.14083268
• 摩尔折射率: 101.8434 cm^3
• 极化性: 38.174244 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.31
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3