4-hydroxy-1-(2-phenylquinoline-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 705888
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)O)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c25-20(24-12-10-22(28,11-13-24)21(26)27)17-14-19(15-6-2-1-3-7-15)23-18-9-5-4-8-16(17)18/h1-9,14,28H,10-13H2,(H,26,27)
• InChIKey: KQFJCKMKFRYXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(2-phenylquinoline-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-phenylquinoline-4-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(2-phenylquinolin-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7228937
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6887428
• LogD (pH = 7.4): -0.8185971
• Log P: 2.3440504
• 摩尔折射率: 103.464 cm^3
• 极化性: 42.1833 Å^3
• 极化表面积: 90.73 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.92
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3