N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 655093
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O3/c26-15-6-4-10-25(13-15)20-14(5-3-9-22-20)12-23-21(28)18-11-19(27)16-7-1-2-8-17(16)24-18/h1-3,5,7-9,11,15,26H,4,6,10,12-13H2,(H,23,28)(H,24,27)
• InChIKey: HZPBCOFYBUGCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.341824
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2986654
• LogD (pH = 7.4): 1.911209
• Log P: 1.9790545
• 摩尔折射率: 109.7442 cm^3
• 极化性: 39.90295 Å^3
• 极化表面积: 94.56 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: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -3.13
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4