5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 561266
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C15H16N4O4/c20-11-3-1-2-10(8-11)18-4-6-19(7-5-18)14(21)12-13(15(22)23)17-9-16-12/h1-3,8-9,20H,4-7H2,(H,16,17)(H,22,23)
• InChIKey: LHJNUIVPZLTMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-{[4-(3-hydroxyphenyl)piperazin-1-yl]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6706932
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1639379
• LogD (pH = 7.4): -2.5643983
• Log P: 0.04668149
• 摩尔折射率: 83.1758 cm^3
• 极化性: 30.411573 Å^3
• 极化表面积: 109.76 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: -0.5
• LOG S: -2.39
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 3