tert-butyl 3-(azidomethyl)piperidine-1-carboxylate

• ChemBase编号: 309134
• 分子式: C11H20N4O2
• 平均质量: 240.3021
• 单一同位素质量: 240.1586259
• SMILES: C(=O)(N1CC(CN=[N+]=[N-])CCC1)OC(C)(C)C
• Canonical SMILES: [N-]=[N+]=NCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H20N4O2/c1-11(2,3)17-10(16)15-6-4-5-9(8-15)7-13-14-12/h9H,4-8H2,1-3H3
• InChIKey: BAEVCCYGRQSYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(azidomethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(azidomethyl)piperidine-1-carboxylate
• 别名: tert-butyl 3-(azidomethyl)piperidine-1-carboxylate

登记号

• CAS号: 162167-94-4
• MDL号: MFCD16556112

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6168305
• LogD (pH = 7.4): 1.6168305
• Log P: 1.7308761
• 摩尔折射率: 64.4245 cm^3
• 极化性: 24.472393 Å^3
• 极化表面积: 58.97 Å^2