1-[(5-methylthiophen-2-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 503573
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C14H17N3O4S2/c1-11-3-4-12(22-11)23(20,21)16-9-5-14(6-10-16,13(18)19)17-8-2-7-15-17/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,19)
• InChIKey: XIULETMVZGFWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methylthiophen-2-ylsulfonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5-methyl-2-thienyl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4351006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5101087
• LogD (pH = 7.4): -1.8361471
• Log P: 1.386971
• 摩尔折射率: 95.8801 cm^3
• 极化性: 33.445873 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: 1.89
• LOG S: -3.01
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3