4-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperazine-2-carboxylic acid

• ChemBase编号: 368280
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)c2ccc(c3ncn(c3)c3ccccc3)cc2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c26-20(24-11-10-22-19(13-24)21(27)28)16-8-6-15(7-9-16)18-12-25(14-23-18)17-4-2-1-3-5-17/h1-9,12,14,19,22H,10-11,13H2,(H,27,28)
• InChIKey: KGBQSXYLVFFVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[4-(1-phenylimidazol-4-yl)benzoyl]piperazine-2-carboxylic acid
• 别名: 4-[4-(1-phenyl-1H-imidazol-4-yl)benzoyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5719838
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43594596
• LogD (pH = 7.4): -0.33577284
• Log P: -0.27376148
• 摩尔折射率: 114.2277 cm^3
• 极化性: 41.71277 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -4.85
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4