ethyl 1-(dimethylsulfamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 501160
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H28N2O5S/c1-4-24-17(21)18(12-15-25-16-8-6-5-7-9-16)10-13-20(14-11-18)26(22,23)19(2)3/h5-9H,4,10-15H2,1-3H3
• InChIKey: OBUXTAFPEIDIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethylsulfamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(dimethylsulfamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(dimethylamino)sulfonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3772676
• LogD (pH = 7.4): 1.3772689
• Log P: 1.377269
• 摩尔折射率: 99.6186 cm^3
• 极化性: 40.014652 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.88
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5