benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]piperidine-1-carboxylate

• ChemBase编号: 54856
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C(=O)(N1CCC(CC1)NCCNC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCCNC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C20H31N3O4/c1-20(2,3)27-18(24)22-12-11-21-17-9-13-23(14-10-17)19(25)26-15-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,22,24)
• InChIKey: MMPPFABFCSYSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-({2-[(tert-butoxycarbonyl)amino]ethyl}amino)piperidine-1-carboxylate
• 别名: benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)amino]piperidine-1-carboxylate; Benzyl 4-[(2-{[(tert-butoxy)carbonyl]amino}ethyl)-amino]piperidine-1-carboxylate

登记号

• MDL号: MFCD18904301
• PubChem SID: 162059619
• PubChem CID: 46223334

理论计算性质

• Acid pKa: 14.980881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0910987
• LogD (pH = 7.4): -0.10537474
• Log P: 2.0996997
• 摩尔折射率: 103.4747 cm^3
• 极化性: 40.71682 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: Oil

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%