tert-butyl 4-(piperidin-4-yl)piperidine-1-carboxylate

• ChemBase编号: 42610
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C(=O)(N1CCC(CC1)C1CCNCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)C1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-4-8-16-9-5-12/h12-13,16H,4-11H2,1-3H3
• InChIKey: NERBLCVCQKXTEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(piperidin-4-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(piperidin-4-yl)piperidine-1-carboxylate
• 别名: 4-(4'-Piperid-1-yl)-1-tert-butoxycarbonyl-piperidine; 1-(tert-Butoxycarbonyl)-4,4'-bipiperidine; 4,4'-Bipiperidine, 1-BOC protected; tert-Butyl 4,4'-bipiperidine-1-carboxylate; 4-(4'-piperid-1-yl)-1-tert-butoxycarbonyl piperidine

登记号

• CAS号: 171049-35-7
• MDL号: MFCD02179169
• PubChem SID: 162047373
• PubChem CID: 11747599

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4122252
• LogD (pH = 7.4): -0.9553758
• Log P: 1.8193433
• 摩尔折射率: 76.7589 cm^3
• 极化性: 30.32565 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%