ethyl 1-(dimethylsulfamoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 581427
• 分子式: C19H30N2O4S
• 平均质量: 382.5175
• 单一同位素质量: 382.19262845
• SMILES: S(=O)(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H30N2O4S/c1-4-25-18(22)19(12-8-11-17-9-6-5-7-10-17)13-15-21(16-14-19)26(23,24)20(2)3/h5-7,9-10H,4,8,11-16H2,1-3H3
• InChIKey: DPRJUWFYOQFGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(dimethylsulfamoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(dimethylsulfamoyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(dimethylamino)sulfonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5027359
• LogD (pH = 7.4): 2.5027373
• Log P: 2.5027373
• 摩尔折射率: 102.727 cm^3
• 极化性: 41.0764 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.79
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5