ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 348362
• 分子式: C24H26FNO5
• 平均质量: 427.4653432
• 单一同位素质量: 427.17950116
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(C(=O)OCC)(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1coc2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C24H26FNO5/c1-2-30-23(29)24(13-16-7-3-4-8-18(16)25)11-6-12-26(15-24)22(28)17-14-31-20-10-5-9-19(27)21(17)20/h3-4,7-8,14H,2,5-6,9-13,15H2,1H3
• InChIKey: AGEOEANSJWTEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.038279
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4922652
• LogD (pH = 7.4): 3.4922652
• Log P: 3.4922652
• 摩尔折射率: 112.9024 cm^3
• 极化性: 42.664886 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.77
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4