ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 366732
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C18H28N2O4S/c1-5-24-17(21)18(13-16-10-7-6-9-15(16)2)11-8-12-20(14-18)25(22,23)19(3)4/h6-7,9-10H,5,8,11-14H2,1-4H3
• InChIKey: QDXIORXMXKIJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(dimethylsulfamoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(dimethylamino)sulfonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2829275
• LogD (pH = 7.4): 2.2829287
• Log P: 2.2829287
• 摩尔折射率: 98.4122 cm^3
• 极化性: 39.237267 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: 3.48
• LOG S: -3.5
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3