4-(1H-imidazol-1-yl)-1-(5-propylthiophene-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 545402
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H21N3O3S/c1-2-3-14-10-13(11-24-14)15(21)19-7-4-17(5-8-19,16(22)23)20-9-6-18-12-20/h6,9-12H,2-5,7-8H2,1H3,(H,22,23)
• InChIKey: BZHKYZAIUWPBEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(5-propylthiophene-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(5-propylthiophene-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(5-propyl-3-thienyl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8344064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3746973
• LogD (pH = 7.4): 0.6558893
• Log P: 1.4031756
• 摩尔折射率: 91.7138 cm^3
• 极化性: 34.584347 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.31
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5