3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-8-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 364720
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C22H23N3O3/c1-14-6-7-18(23-12-14)22(28)8-10-25(11-9-22)21(27)17-13-24-19-15(2)4-3-5-16(19)20(17)26/h3-7,12-13,28H,8-11H2,1-2H3,(H,24,26)
• InChIKey: VAYREVLHVSZRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-8-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-8-methyl-1H-quinolin-4-one
• 别名: 3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-8-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.030303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2190852
• LogD (pH = 7.4): 2.2507164
• Log P: 2.3389046
• 摩尔折射率: 108.4886 cm^3
• 极化性: 40.442154 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2