ethyl 4-{[2-(dimethylsulfamoyl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 618848
• 分子式: C12H25N3O4S
• 平均质量: 307.4096
• 单一同位素质量: 307.1565773
• SMILES: S(=O)(=O)(N(C)C)CCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C12H25N3O4S/c1-4-19-12(16)15-8-5-11(6-9-15)13-7-10-20(17,18)14(2)3/h11,13H,4-10H2,1-3H3
• InChIKey: PSBUZYUQYGTORI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -0.73
• 极化表面积: 78.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.093763
• LogD (pH = 7.4): -2.600732
• Log P: -1.070312
• 摩尔折射率: 76.803 cm^3
• 极化性: 30.926039 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6