4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 629522
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(nc2c(n1c1ccccc1)ccc(C(=O)N1CC(C(=O)O)NCC1)c2)C
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc2c(c1)nc(n2c1ccccc1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-22-16-11-14(19(25)23-10-9-21-17(12-23)20(26)27)7-8-18(16)24(13)15-5-3-2-4-6-15/h2-8,11,17,21H,9-10,12H2,1H3,(H,26,27)
• InChIKey: BCQKAGWFUVPICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1-phenyl-1H-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(2-methyl-1-phenyl-1,3-benzodiazole-5-carbonyl)piperazine-2-carboxylic acid
• 别名: 4-[(2-methyl-1-phenyl-1H-benzimidazol-5-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2819595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8605283
• LogD (pH = 7.4): -0.8643039
• Log P: -0.78865886
• 摩尔折射率: 109.8599 cm^3
• 极化性: 40.02735 Å^3
• 极化表面积: 87.46 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: 1.23
• LOG S: -4.98
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3