5-(diethylsulfamoyl)-2-(4-methylpiperidin-1-yl)benzoic acid

• ChemBase编号: 249583
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1cc(c(N2CCC(CC2)C)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCC(CC1)C)CC
• InChI: InChI=1S/C17H26N2O4S/c1-4-19(5-2)24(22,23)14-6-7-16(15(12-14)17(20)21)18-10-8-13(3)9-11-18/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,20,21)
• InChIKey: ONVBYGSYSFIRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(diethylsulfamoyl)-2-(4-methylpiperidin-1-yl)benzoic acid
• IUPAC传统名: 5-(diethylsulfamoyl)-2-(4-methylpiperidin-1-yl)benzoic acid
• 别名: 5-[(diethylamino)sulfonyl]-2-(4-methylpiperidin-1-yl)benzoic acid

登记号

• MDL号: MFCD06655921
• PubChem SID: 164305493
• PubChem CID: 4962503

理论计算性质

• Acid pKa: 4.164517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2874134
• LogD (pH = 7.4): -0.4163725
• Log P: 2.6432567
• 摩尔折射率: 95.8819 cm^3
• 极化性: 36.786625 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: 144 - 145°C
• 疏水性(logP): 4.441

产品相关信息

• 纯度: 95%