tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate

• ChemBase编号: 283322
• 分子式: C11H23N3O4S
• 平均质量: 293.38302
• 单一同位素质量: 293.14092723
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)OC(C)(C)C)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H23N3O4S/c1-11(2,3)18-10(15)14-6-4-13(5-7-14)8-9-19(12,16)17/h4-9H2,1-3H3,(H2,12,16,17)
• InChIKey: ICBKYAZVWTXCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate
• 别名: tert-butyl 4-(2-sulfamoylethyl)piperazine-1-carboxylate

登记号

• MDL号: MFCD20501980
• PubChem SID: 180668853
• PubChem CID: 54595725

理论计算性质

• Acid pKa: 11.19154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92610556
• LogD (pH = 7.4): -0.62284976
• Log P: -0.6171511
• 摩尔折射率: 71.9603 cm^3
• 极化性: 29.099073 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 138 - 140°C
• 疏水性(logP): 0.923

产品相关信息

• 纯度: 95%