3-{[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

• ChemBase编号: 264937
• 分子式: C12H17NO5S2
• 平均质量: 319.39708
• 单一同位素质量: 319.05481465
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1S(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C12H17NO5S2/c14-7-4-9-3-1-2-6-13(9)20(17,18)10-5-8-19-11(10)12(15)16/h5,8-9,14H,1-4,6-7H2,(H,15,16)
• InChIKey: FGOCPFKNBYZDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-hydroxyethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
• IUPAC传统名: 3-[2-(2-hydroxyethyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylic acid
• 别名: 3-[2-(2-hydroxyethyl)piperidine-1-sulfonyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD13656376
• PubChem SID: 164320847
• PubChem CID: 43329029

理论计算性质

• Acid pKa: 3.0632555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.527511
• LogD (pH = 7.4): -2.5895
• Log P: 0.8770839
• 摩尔折射率: 75.1253 cm^3
• 极化性: 29.603153 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121 - 123°C
• 疏水性(logP): 1.778

产品相关信息

• 纯度: 95%