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

• ChemBase编号: 755835
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-14-6-7-19(22-13-14)21(27)8-10-24(11-9-21)20(26)17-12-18(25)15-4-2-3-5-16(15)23-17/h2-7,12-13,27H,8-11H2,1H3,(H,23,25)
• InChIKey: GTEQUFRSCZGQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.290087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7466009
• LogD (pH = 7.4): 1.8142636
• Log P: 1.8658667
• 摩尔折射率: 104.6784 cm^3
• 极化性: 38.679344 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: 1.91
• LOG S: -3.48
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2