1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 321486
• 分子式: C16H15FN2O5
• 平均质量: 334.2991032
• 单一同位素质量: 334.09649981
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H15FN2O5/c17-9-1-2-12-10(7-9)11(8-13(20)18-12)14(21)19-5-3-16(24,4-6-19)15(22)23/h1-2,7-8,24H,3-6H2,(H,18,20)(H,22,23)
• InChIKey: MXHMWEZOXXXOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(6-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1484299
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4301958
• LogD (pH = 7.4): -3.5585754
• Log P: -0.10446895
• 摩尔折射率: 82.9591 cm^3
• 极化性: 30.515818 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 2