benzyl 4-{3-[(tert-butoxy)carbonyl]-2-oxoimidazolidin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 112942
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)N(CC1)C1CCN(C(=O)OCc2ccccc2)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCN(C1=O)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)24-14-13-23(18(24)25)17-9-11-22(12-10-17)19(26)28-15-16-7-5-4-6-8-16/h4-8,17H,9-15H2,1-3H3
• InChIKey: JKGURJFEDPZIBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{3-[(tert-butoxy)carbonyl]-2-oxoimidazolidin-1-yl}piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-[3-(tert-butoxycarbonyl)-2-oxoimidazolidin-1-yl]piperidine-1-carboxylate
• 别名: benzyl 4-{3-[(tert-butoxy)carbonyl]-2-oxoimidazolidin-1-yl}piperidine-1-carboxylate

登记号

• MDL号: MFCD19381742
• PubChem SID: 162097828
• PubChem CID: 66545128

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3949933
• LogD (pH = 7.4): 2.3949933
• Log P: 2.3949933
• 摩尔折射率: 106.8173 cm^3
• 极化性: 41.554478 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116 - 117 °C

产品相关信息

• 纯度: >95%