4-(1H-imidazol-1-yl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 830078
• 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)C(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1csc(c1)C(C)C)n1cncc1
• InChI: InChI=1S/C17H21N3O3S/c1-12(2)14-9-13(10-24-14)15(21)19-6-3-17(4-7-19,16(22)23)20-8-5-18-11-20/h5,8-12H,3-4,6-7H2,1-2H3,(H,22,23)
• InChIKey: CGCNROCRENSWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-[5-(propan-2-yl)thiophene-3-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(5-isopropylthiophene-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(5-isopropyl-3-thienyl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8255029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2169429
• LogD (pH = 7.4): 0.49825162
• Log P: 1.2452044
• 摩尔折射率: 91.5844 cm^3
• 极化性: 34.58427 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: 1.67
• LOG S: -3.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4