4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 503837
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1c(onc1c1ccccc1)c1c(C(=O)N2CC(C(=O)O)NCC2)cccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccccc1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4O4/c25-19(24-11-10-21-16(12-24)20(26)27)15-9-5-4-8-14(15)18-22-17(23-28-18)13-6-2-1-3-7-13/h1-9,16,21H,10-12H2,(H,26,27)
• InChIKey: WBVQCZJJLNFIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazine-2-carboxylic acid
• 别名: 4-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.9599152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.031102907
• LogD (pH = 7.4): -0.1467832
• Log P: -0.030127045
• 摩尔折射率: 122.6439 cm^3
• 极化性: 39.36173 Å^3
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.95
• LOG S: -4.84
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 4