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

• ChemBase编号: 838322
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C16H18N4O3/c1-19-8-9-20(10-13(19)16(22)23)15(21)12-5-3-2-4-11(12)14-17-6-7-18-14/h2-7,13H,8-10H2,1H3,(H,17,18)(H,22,23)
• InChIKey: QZDFUEOEUBRTCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2522867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3256555
• LogD (pH = 7.4): -1.9352142
• Log P: -1.851884
• 摩尔折射率: 94.8662 cm^3
• 极化性: 32.620895 Å^3
• 极化表面积: 89.53 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: -0.83
• LOG S: -4.16
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3