tert-butyl 4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxylate

• ChemBase编号: 242150
• 分子式: C13H26N2O3
• 平均质量: 258.35714
• 单一同位素质量: 258.1943427
• SMILES: C(=O)(N1CCN(CC(O)(C)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CC(O)(C)C)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O3/c1-12(2,3)18-11(16)15-8-6-14(7-9-15)10-13(4,5)17/h17H,6-10H2,1-5H3
• InChIKey: KAYYHDGKDUBNON-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19330916
• PubChem SID: 164298060
• PubChem CID: 57420350

理论计算性质

• Acid pKa: 15.022529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87997574
• LogD (pH = 7.4): 0.6784735
• Log P: 0.9444839
• 摩尔折射率: 71.0879 cm^3
• 极化性: 28.005745 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 33 - 35°C
• 疏水性(logP): 2.273

产品相关信息

• 纯度: 95%