tert-butyl 3-(aminomethyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase编号: 309155
• 分子式: C11H22N2O3
• 平均质量: 230.30398
• 单一同位素质量: 230.16304257
• SMILES: C(=O)(N1CC(O)(CN)CCC1)OC(C)(C)C
• Canonical SMILES: NCC1(O)CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-10(2,3)16-9(14)13-6-4-5-11(15,7-12)8-13/h15H,4-8,12H2,1-3H3
• InChIKey: RXAPIVVEFHXCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
• 别名: tert-butyl 3-(aminomethyl)-3-hydroxy-1-piperidinecarboxylate

登记号

• CAS号: 1308384-31-7
• MDL号: MFCD18917047

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9560468
• LogD (pH = 7.4): -1.7901255
• Log P: -0.0074379835
• 摩尔折射率: 61.0314 cm^3
• 极化性: 24.335554 Å^3
• 极化表面积: 75.79 Å^2