ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 452800
• 分子式: C21H28N2O6
• 平均质量: 404.45682
• 单一同位素质量: 404.19473663
• SMILES: C1(=O)N(CC(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)CCO1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCOC1=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O6/c1-3-28-19(25)21(14-16-4-6-17(27-2)7-5-16)8-10-22(11-9-21)18(24)15-23-12-13-29-20(23)26/h4-7H,3,8-15H2,1-2H3
• InChIKey: KBHCFNQFEMDIER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.387947
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5357511
• LogD (pH = 7.4): 1.5357511
• Log P: 1.5357511
• 摩尔折射率: 105.1739 cm^3
• 极化性: 41.114876 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.27
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5