4-(1H-imidazol-1-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 535829
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C15H17N3O3S/c1-11-2-3-12(22-11)13(19)17-7-4-15(5-8-17,14(20)21)18-9-6-16-10-18/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,20,21)
• InChIKey: PQVVLEZKGLHBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-[(5-methyl-2-thienyl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.83976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6181248
• LogD (pH = 7.4): -0.10075474
• Log P: 0.6467351
• 摩尔折射率: 82.3729 cm^3
• 极化性: 30.934227 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: 0.99
• LOG S: -2.38
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3