4-(8-hydroxyquinoline-7-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 851784
• 分子式: C15H15N3O4
• 平均质量: 301.2973
• 单一同位素质量: 301.10625598
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(c2ncccc2cc1)O
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C15H15N3O4/c19-13-10(4-3-9-2-1-5-17-12(9)13)14(20)18-7-6-16-11(8-18)15(21)22/h1-5,11,16,19H,6-8H2,(H,21,22)
• InChIKey: NRSQTCPIANUKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxyquinoline-7-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(8-hydroxyquinoline-7-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(8-hydroxyquinolin-7-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.8772118
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5492547
• LogD (pH = 7.4): -1.8120545
• Log P: -1.5526421
• 摩尔折射率: 77.4173 cm^3
• 极化性: 30.922953 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: -0.04
• LOG S: -4.16
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 2