ethyl 1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase编号: 830800
• 分子式: C26H31NO5
• 平均质量: 437.52804
• 单一同位素质量: 437.2202231
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C26H31NO5/c1-2-31-25(30)26(14-7-11-19-9-4-3-5-10-19)15-8-16-27(18-26)24(29)20-17-32-22-13-6-12-21(28)23(20)22/h3-5,9-10,17H,2,6-8,11-16,18H2,1H3
• InChIKey: RVZTWNLQNVKJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-3-(3-phenylpropyl)-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): 4.2387004
• LogD (pH = 7.4): 4.238701
• Log P: 4.238701
• 摩尔折射率: 121.888 cm^3
• 极化性: 46.54963 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 0
• Log P: 4.6
• LOG S: -4.84
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6