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

• ChemBase编号: 688717
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1[nH]cnc1C(=O)O
• InChI: InChI=1S/C16H17N3O4/c20-12-3-1-2-11(8-12)10-4-6-19(7-5-10)15(21)13-14(16(22)23)18-9-17-13/h1-3,8-10,20H,4-7H2,(H,17,18)(H,22,23)
• InChIKey: QACUZRYNEQFOOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.327684
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.63062465
• LogD (pH = 7.4): -2.0343807
• Log P: 0.68101615
• 摩尔折射率: 83.4128 cm^3
• 极化性: 31.073763 Å^3
• 极化表面积: 106.52 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: 0.87
• LOG S: -1.66
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3