4-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 580132
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(C(=O)N2CC(C(=O)O)NCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C17H17N3O4/c21-15-12(6-7-13(19-15)11-4-2-1-3-5-11)16(22)20-9-8-18-14(10-20)17(23)24/h1-7,14,18H,8-10H2,(H,19,21)(H,23,24)
• InChIKey: LJIQZJDREAYSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4119157
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7651007
• LogD (pH = 7.4): -2.8841128
• Log P: -2.7639349
• 摩尔折射率: 88.0036 cm^3
• 极化性: 33.2073 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.07
• LOG S: -4.91
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3