1-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 740543
• 分子式: C16H15FN2O5
• 平均质量: 334.2991032
• 单一同位素质量: 334.09649981
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C16H15FN2O5/c17-10-3-1-2-9-12(20)8-11(18-13(9)10)14(21)19-6-4-16(24,5-7-19)15(22)23/h1-3,8,24H,4-7H2,(H,18,20)(H,22,23)
• InChIKey: LOCJMPFKBBDQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-fluoro-4-oxo-1,4-dihydroquinoline-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(8-fluoro-4-oxo-1H-quinoline-2-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-[(8-fluoro-4-oxo-1,4-dihydroquinolin-2-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2132096
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8866079
• LogD (pH = 7.4): -3.3865829
• Log P: 0.38485795
• 摩尔折射率: 84.0047 cm^3
• 极化性: 30.448679 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: 0.56
• LOG S: -2.12
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 2