ethyl 1-(benzylsulfamoyl)piperidine-4-carboxylate

• ChemBase编号: 733893
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)CC1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H22N2O4S/c1-2-21-15(18)14-8-10-17(11-9-14)22(19,20)16-12-13-6-4-3-5-7-13/h3-7,14,16H,2,8-12H2,1H3
• InChIKey: YMCOSLQHRCVQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(benzylsulfamoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(benzylsulfamoyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(benzylamino)sulfonyl]piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 10.998714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98000836
• LogD (pH = 7.4): 0.9799131
• Log P: 0.98001003
• 摩尔折射率: 84.0439 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: 1.36
• LOG S: -2.74
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5