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

• ChemBase编号: 343488
• 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)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C17H21N3O3S/c1-3-13-12(2)24-10-14(13)15(21)19-7-4-17(5-8-19,16(22)23)20-9-6-18-11-20/h6,9-11H,3-5,7-8H2,1-2H3,(H,22,23)
• InChIKey: VEHVFYYBOHLZTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9236133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4458345
• LogD (pH = 7.4): 0.72573096
• Log P: 1.4766643
• 摩尔折射率: 92.231 cm^3
• 极化性: 34.50399 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4