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

• ChemBase编号: 716014
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: C(=O)(N1CC(C(=O)O)NCC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C15H16N4O3/c20-14(19-8-7-16-12(9-19)15(21)22)11-4-2-1-3-10(11)13-17-5-6-18-13/h1-6,12,16H,7-9H2,(H,17,18)(H,21,22)
• InChIKey: XGGDLVPNESTBCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.413412
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6201599
• LogD (pH = 7.4): -2.1727989
• Log P: -2.1312954
• 摩尔折射率: 89.5715 cm^3
• 极化性: 30.785486 Å^3
• 极化表面积: 98.32 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: -1.32
• LOG S: -3.64
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3