ethyl 1-(benzylsulfamoyl)piperidine-3-carboxylate

• ChemBase编号: 715809
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)CCC1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H22N2O4S/c1-2-21-15(18)14-9-6-10-17(12-14)22(19,20)16-11-13-7-4-3-5-8-13/h3-5,7-8,14,16H,2,6,9-12H2,1H3
• InChIKey: DTEGPJBAKMHXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(benzylsulfamoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(benzylsulfamoyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(benzylamino)sulfonyl]piperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.885992
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1359159
• LogD (pH = 7.4): 1.1357919
• Log P: 1.1359175
• 摩尔折射率: 83.8899 cm^3
• 极化性: 33.803013 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.78
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5