benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl)amino]piperidine-1-carboxylate

• ChemBase编号: 54857
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(N1CCC(CC1)NCCCNC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NCCCNC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H33N3O4/c1-21(2,3)28-19(25)23-13-7-12-22-18-10-14-24(15-11-18)20(26)27-16-17-8-5-4-6-9-17/h4-6,8-9,18,22H,7,10-16H2,1-3H3,(H,23,25)
• InChIKey: VJBBZKXRUFDAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl)amino]piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-({3-[(tert-butoxycarbonyl)amino]propyl}amino)piperidine-1-carboxylate
• 别名: benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl)amino]piperidine-1-carboxylate; Benzyl 4-[(3-{[(tert-butoxy)carbonyl]amino}propyl) amino]piperidine-1-carboxylate

登记号

• MDL号: MFCD18904302
• PubChem SID: 162059620
• PubChem CID: 46223335

理论计算性质

• Acid pKa: 15.64207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0717752
• LogD (pH = 7.4): -0.61137176
• Log P: 2.1596596
• 摩尔折射率: 108.3401 cm^3
• 极化性: 42.555096 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 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%