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

• ChemBase编号: 44334
• 分子式: C14H27N3O2
• 平均质量: 269.38308
• 单一同位素质量: 269.21032712
• SMILES: C(=O)(N1CCC(N2CCNCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCNCC1)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)17-8-4-12(5-9-17)16-10-6-15-7-11-16/h12,15H,4-11H2,1-3H3
• InChIKey: XMGAKAOAPIZUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(piperazin-1-yl)piperidine-1-carboxylate
• 别名: tert-Butyl 4-piperazinotetrahydro-1(2H)-pyridinecarboxylate; 4-(Piperazin-1-yl)piperidine, N1-BOC protected; tert-Butyl 4-(piperazin-1-yl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(piperazin-1-yl)piperidine

登记号

• CAS号: 177276-41-4
• MDL号: MFCD04973999
• PubChem SID: 162049097
• PubChem CID: 17750358

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7116368
• LogD (pH = 7.4): -1.3563825
• Log P: 0.5811924
• 摩尔折射率: 75.895 cm^3
• 极化性: 30.013216 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: LMS °C

安全信息

• 保存条件: Store under N2
• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%