1-[ethyl(methyl)sulfamoyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 834618
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O)C
• InChI: InChI=1S/C15H22N2O5S/c1-3-16(2)23(20,21)17-11-9-15(10-12-17,14(18)19)22-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3,(H,18,19)
• InChIKey: SNBJYOLTMHNDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[ethyl(methyl)sulfamoyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[ethyl(methyl)sulfamoyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-{[ethyl(methyl)amino]sulfonyl}-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.54223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3326526
• LogD (pH = 7.4): -2.743842
• Log P: 0.61854994
• 摩尔折射率: 85.2856 cm^3
• 极化性: 34.272217 Å^3
• 极化表面积: 87.15 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.94
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4