4-(1H-imidazol-1-yl)-1-[(4-methylthiophen-2-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase编号: 600477
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: S(=O)(=O)(c1scc(c1)C)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C14H17N3O4S2/c1-11-8-12(22-9-11)23(20,21)17-5-2-14(3-6-17,13(18)19)16-7-4-15-10-16/h4,7-10H,2-3,5-6H2,1H3,(H,18,19)
• InChIKey: PWSJCZAIBABZLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3861332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2678757
• LogD (pH = 7.4): -0.44710845
• Log P: 0.28884697
• 摩尔折射率: 84.8131 cm^3
• 极化性: 33.447647 Å^3
• 极化表面积: 92.5 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: 1.51
• LOG S: -2.69
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3