ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 676273
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: C1(CN(C(=O)CCN2OCCC2)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCN1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C22H32N2O5/c1-2-27-21(26)22(12-17-28-19-8-4-3-5-9-19)11-6-13-23(18-22)20(25)10-15-24-14-7-16-29-24/h3-5,8-9H,2,6-7,10-18H2,1H3
• InChIKey: HFFXPCATYJOJOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-isoxazolidinyl)propanoyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6766851
• LogD (pH = 7.4): 1.6768489
• Log P: 1.6768509
• 摩尔折射率: 109.2725 cm^3
• 极化性: 43.22382 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -1.86
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8