4-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 461018
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C16H17N3O4/c1-18-13-5-3-2-4-10(13)11(8-14(18)20)15(21)19-7-6-17-12(9-19)16(22)23/h2-5,8,12,17H,6-7,9H2,1H3,(H,22,23)
• InChIKey: WKIBZMFFMWFXFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(1-methyl-2-oxoquinoline-4-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2336854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7187722
• LogD (pH = 7.4): -2.8369386
• Log P: -2.7175922
• 摩尔折射率: 82.5952 cm^3
• 极化性: 31.605247 Å^3
• 极化表面积: 89.95 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: 2
• Log P: -0.14
• LOG S: -4.76
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2