4-(7-chloro-4-hydroxyquinoline-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 557783
• 分子式: C15H14ClN3O4
• 平均质量: 335.74236
• 单一同位素质量: 335.06728362
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(c2c(nc1)cc(cc2)Cl)O
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cnc2c(c1O)ccc(c2)Cl
• InChI: InChI=1S/C15H14ClN3O4/c16-8-1-2-9-11(5-8)18-6-10(13(9)20)14(21)19-4-3-17-12(7-19)15(22)23/h1-2,5-6,12,17H,3-4,7H2,(H,18,20)(H,22,23)
• InChIKey: OJIZKIFYFSODSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-chloro-4-hydroxyquinoline-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(7-chloro-4-hydroxyquinoline-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(7-chloro-4-hydroxyquinolin-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7906687
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9392488
• LogD (pH = 7.4): -1.2547196
• Log P: -0.9342194
• 摩尔折射率: 82.2221 cm^3
• 极化性: 32.835163 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 3
• Log P: 1.98
• LOG S: -5.41
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 2