2-[6-(5-fluoroquinolin-8-yl)pyridin-3-yl]acetic acid

• ChemBase编号: 373764
• 分子式: C16H11FN2O2
• 平均质量: 282.2691432
• 单一同位素质量: 282.08045582
• SMILES: c12c(c3ncc(CC(=O)O)cc3)ccc(c1cccn2)F
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1ccc(c2c1nccc2)F
• InChI: InChI=1S/C16H11FN2O2/c17-13-5-4-12(16-11(13)2-1-7-18-16)14-6-3-10(9-19-14)8-15(20)21/h1-7,9H,8H2,(H,20,21)
• InChIKey: SAKBZSZLHYNIRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(5-fluoroquinolin-8-yl)pyridin-3-yl]acetic acid
• IUPAC传统名: [6-(5-fluoroquinolin-8-yl)pyridin-3-yl]acetic acid
• 别名: [6-(5-fluoroquinolin-8-yl)pyridin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.460327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1186423
• LogD (pH = 7.4): -0.47963718
• Log P: 2.0864756
• 摩尔折射率: 74.1106 cm^3
• 极化性: 30.840942 Å^3
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.8
• 极化表面积: 63.08 Å^2
• 可自由旋转的化学键: 3