2-{[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid

• ChemBase编号: 263113
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S(=O)(=O)(CC(=O)O)Nc1ccc(N2CCCCC2)cc1
• Canonical SMILES: OC(=O)CS(=O)(=O)Nc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H18N2O4S/c16-13(17)10-20(18,19)14-11-4-6-12(7-5-11)15-8-2-1-3-9-15/h4-7,14H,1-3,8-10H2,(H,16,17)
• InChIKey: OETZZFWIZZDPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid
• IUPAC传统名: {[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid
• 别名: 2-{[4-(piperidin-1-yl)phenyl]sulfamoyl}acetic acid

登记号

• MDL号: MFCD13195974
• PubChem SID: 164319023
• PubChem CID: 43361777

理论计算性质

• Acid pKa: 3.2942655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.025627
• LogD (pH = 7.4): -2.015777
• Log P: -0.9565654
• 摩尔折射率: 75.7678 cm^3
• 极化性: 29.518501 Å^3
• 极化表面积: 86.71 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

• 疏水性(logP): 1.544

产品相关信息

• 纯度: 95%