4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 555559
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4/c1-18-14-5-3-2-4-12(14)13(10-15(18)21)16(22)19-8-6-17(23,11-20)7-9-19/h2-5,10,20,23H,6-9,11H2,1H3
• InChIKey: KSLPXLKBWGAYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[4-hydroxy-4-(hydroxymethyl)piperidine-1-carbonyl]-1-methylquinolin-2-one
• 别名: 4-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]carbonyl}-1-methylquinolin-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): -0.85556924
• LogD (pH = 7.4): -0.85556877
• Log P: -0.8555686
• 摩尔折射率: 85.9161 cm^3
• 极化性: 32.625664 Å^3
• 极化表面积: 81.08 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: -0.4
• LOG S: -2.48
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2