3-{1-[ethyl(methyl)sulfamoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 539889
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C15H22N2O4S/c1-3-16(2)22(20,21)17-9-5-8-14(11-17)12-6-4-7-13(10-12)15(18)19/h4,6-7,10,14H,3,5,8-9,11H2,1-2H3,(H,18,19)
• InChIKey: JLFXVVDOBFWBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[ethyl(methyl)sulfamoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[ethyl(methyl)sulfamoyl]piperidin-3-yl}benzoic acid
• 别名: 3-(1-{[ethyl(methyl)amino]sulfonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040974
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2032814
• LogD (pH = 7.4): -1.8681828
• Log P: 1.2669342
• 摩尔折射率: 85.1418 cm^3
• 极化性: 33.528877 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.72
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3