4-(1H-imidazol-1-yl)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 696807
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)c2oc(cc2ccc1)C
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C19H19N3O4/c1-13-11-14-3-2-4-15(16(14)26-13)17(23)21-8-5-19(6-9-21,18(24)25)22-10-7-20-12-22/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,24,25)
• InChIKey: JCEGQXJDCPQTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9444113
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42082483
• LogD (pH = 7.4): -0.29961613
• Log P: 0.45225185
• 摩尔折射率: 94.4175 cm^3
• 极化性: 36.565285 Å^3
• 极化表面积: 88.57 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: 1
• Log P: 1.12
• LOG S: -2.73
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3