ethyl 1-[2-(furan-2-yl)-2-oxoacetyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 486206
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: C(=O)(C(=O)N1CC(C(=O)OCC)(CCOc2ccccc2)CCC1)c1occc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C(=O)c1ccco1)CCOc1ccccc1
• InChI: InChI=1S/C22H25NO6/c1-2-27-21(26)22(12-15-28-17-8-4-3-5-9-17)11-7-13-23(16-22)20(25)19(24)18-10-6-14-29-18/h3-6,8-10,14H,2,7,11-13,15-16H2,1H3
• InChIKey: PGHMIQHXDWGSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(furan-2-yl)-2-oxoacetyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(furan-2-yl)-2-oxoacetyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[2-furyl(oxo)acetyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8209198
• LogD (pH = 7.4): 2.8209198
• Log P: 2.8209198
• 摩尔折射率: 105.2984 cm^3
• 极化性: 40.911976 Å^3
• 极化表面积: 86.05 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.73
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 7