tert-butyl 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carboxylate

• ChemBase编号: 286097
• 分子式: C14H23N3O4
• 平均质量: 297.35012
• 单一同位素质量: 297.16885623
• SMILES: N1C(=O)C(NC1=O)(C1CN(C(=O)OC(C)(C)C)CCC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23N3O4/c1-13(2,3)21-12(20)17-7-5-6-9(8-17)14(4)10(18)15-11(19)16-14/h9H,5-8H2,1-4H3,(H2,15,16,18,19)
• InChIKey: QBSCLEPVLRCPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carboxylate
• 别名: tert-butyl 3-(4-methyl-2,5-dioxoimidazolidin-4-yl)piperidine-1-carboxylate

登记号

• MDL号: MFCD22578757
• PubChem SID: 180671628
• PubChem CID: 73994805

理论计算性质

• Acid pKa: 10.186945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6236016
• LogD (pH = 7.4): 0.6229098
• Log P: 0.62361044
• 摩尔折射率: 75.3754 cm^3
• 极化性: 29.477457 Å^3
• 极化表面积: 87.74 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

• 疏水性(logP): 0.892

产品相关信息

• 纯度: 95%