4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzoic acid

• ChemBase编号: 396975
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)C(=O)O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H19N3O3/c1-19-11-8-18-15(19)12-6-9-20(10-7-12)16(21)13-2-4-14(5-3-13)17(22)23/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,22,23)
• InChIKey: JKDZVJGJDGWEMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzoic acid
• IUPAC传统名: 4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]benzoic acid
• 别名: 4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7393079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09034146
• LogD (pH = 7.4): -0.9294342
• Log P: 0.13898268
• 摩尔折射率: 86.2744 cm^3
• 极化性: 32.16294 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.07
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3