ethyl 3-benzyl-1-(dimethylsulfamoyl)piperidine-3-carboxylate

• ChemBase编号: 835144
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2ccccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O4S/c1-4-23-16(20)17(13-15-9-6-5-7-10-15)11-8-12-19(14-17)24(21,22)18(2)3/h5-7,9-10H,4,8,11-14H2,1-3H3
• InChIKey: GZFCHLJGMTYPMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-(dimethylsulfamoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(dimethylsulfamoyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(dimethylamino)sulfonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7695061
• LogD (pH = 7.4): 1.7695074
• Log P: 1.7695074
• 摩尔折射率: 93.371 cm^3
• 极化性: 37.47609 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.46
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3