1-methyl-4-(4-phenyl-1H-imidazole-5-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 633649
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H18N4O3/c1-19-7-8-20(9-12(19)16(22)23)15(21)14-13(17-10-18-14)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,17,18)(H,22,23)
• InChIKey: ZCDKLKBWZBAOLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3409307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.051177
• LogD (pH = 7.4): -2.2187731
• Log P: -2.042829
• 摩尔折射率: 84.4063 cm^3
• 极化性: 33.29745 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: 1.02
• LOG S: -4.43
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3