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

• ChemBase编号: 609903
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: C1(CN(C(=O)CN2C(=O)OCC2)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H30N2O5/c1-2-28-20(26)22(11-6-10-18-8-4-3-5-9-18)12-7-13-24(17-22)19(25)16-23-14-15-29-21(23)27/h3-5,8-9H,2,6-7,10-17H2,1H3
• InChIKey: YBFYFHGAXHTWBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.37779
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7384672
• LogD (pH = 7.4): 2.7384672
• Log P: 2.7384672
• 摩尔折射率: 107.7587 cm^3
• 极化性: 42.168316 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -2.96
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7