4-[1-(diethylsulfamoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 345566
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S(=O)(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)CC
• InChI: InChI=1S/C16H24N2O4S/c1-3-17(4-2)23(21,22)18-11-5-6-15(12-18)13-7-9-14(10-8-13)16(19)20/h7-10,15H,3-6,11-12H2,1-2H3,(H,19,20)
• InChIKey: KTLBJNXRVXEALX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(diethylsulfamoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(diethylsulfamoyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(diethylamino)sulfonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0672784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17871316
• LogD (pH = 7.4): -1.4954914
• Log P: 1.6237421
• 摩尔折射率: 89.8904 cm^3
• 极化性: 35.36269 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.27
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4