5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 671005
• 分子式: C17H18N4O5
• 平均质量: 358.34862
• 单一同位素质量: 358.1277197
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C17H18N4O5/c1-26-12-5-3-2-4-11(12)15(22)20-6-8-21(9-7-20)16(23)13-14(17(24)25)19-10-18-13/h2-5,10H,6-9H2,1H3,(H,18,19)(H,24,25)
• InChIKey: YBSXVIZULSKHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[4-(2-methoxybenzoyl)piperazin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8277564
• LogD (pH = 7.4): -3.226721
• Log P: -0.51526237
• 摩尔折射率: 92.1013 cm^3
• 极化性: 34.059135 Å^3
• 极化表面积: 115.83 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.56
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 4