3-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid

• ChemBase编号: 264880
• 分子式: C11H15NO5S2
• 平均质量: 305.3705
• 单一同位素质量: 305.03916459
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)S(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C11H15NO5S2/c13-7-8-1-4-12(5-2-8)19(16,17)9-3-6-18-10(9)11(14)15/h3,6,8,13H,1-2,4-5,7H2,(H,14,15)
• InChIKey: OKDMAASSNQVVPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(hydroxymethyl)piperidin-1-yl]sulfonyl}thiophene-2-carboxylic acid
• IUPAC传统名: 3-[4-(hydroxymethyl)piperidin-1-ylsulfonyl]thiophene-2-carboxylic acid
• 别名: 3-[4-(hydroxymethyl)piperidine-1-sulfonyl]thiophene-2-carboxylic acid

登记号

• MDL号: MFCD12634800
• PubChem SID: 164320790
• PubChem CID: 43329031

理论计算性质

• Acid pKa: 3.0634177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0286922
• LogD (pH = 7.4): -3.0908086
• Log P: 0.37575334
• 摩尔折射率: 70.6977 cm^3
• 极化性: 27.787079 Å^3
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 143 - 145°C
• 疏水性(logP): 0.69

产品相关信息

• 纯度: 95%