5-(diethylsulfamoyl)-2-(piperidin-1-yl)benzoic acid

• ChemBase编号: 231943
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCCCC1)CC
• InChI: InChI=1S/C16H24N2O4S/c1-3-18(4-2)23(21,22)13-8-9-15(14(12-13)16(19)20)17-10-6-5-7-11-17/h8-9,12H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: YHAIXPCDKKQJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-2-(piperidin-1-yl)benzoic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-2-(piperidin-1-yl)benzoic acid
• 别名: 5-Diethylsulfamoyl-2-piperidin-1-yl-benzoic acid

登记号

• MDL号: MFCD03985200
• PubChem SID: 164287853
• PubChem CID: 2440056

理论计算性质

• Acid pKa: 4.164317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.000508
• LogD (pH = 7.4): -0.7033217
• Log P: 2.3562374
• 摩尔折射率: 91.3333 cm^3
• 极化性: 34.953274 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 157 - 159°C
• 疏水性(logP): 3.922

产品相关信息

• 纯度: 95%