tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate

• ChemBase编号: 77767
• 分子式: C17H24BrNO3
• 平均质量: 370.28136
• 单一同位素质量: 369.09395563
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)OCc1ccc(cc1)Br
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-8-15(9-11-19)21-12-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3
• InChIKey: HGSFDBSIEHXEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate
• 别名: tert-Butyl 4-(4-bromobenzyloxy)piperidine-1-carboxylate; 4-(4-Bromobenzyloxy)piperidine, N-BOC protected 97%; tert-butyl 4-(4-bromobenzyloxy)piperidine-1-carboxylate; tert-butyl 4-[(4-bromobenzyl)oxy]piperidine-1-carboxylate

登记号

• CAS号: 930111-10-7
• MDL号: MFCD09879975
• PubChem SID: 162042636
• PubChem CID: 24229758

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5447264
• LogD (pH = 7.4): 3.5447264
• Log P: 3.5447264
• 摩尔折射率: 90.3994 cm^3
• 极化性: 35.221043 Å^3
• 极化表面积: 38.77 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: 50.5-52.5°C
• 分配系数: 4.393

安全信息

• 保存注意事项: Harmful

产品相关信息

• 纯度: 95+%; 97%