ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 602746
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc2c(c1)cc(o2)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H29NO5/c1-4-31-25(29)26(17-19-5-8-22(30-3)9-6-19)11-13-27(14-12-26)24(28)20-7-10-23-21(16-20)15-18(2)32-23/h5-10,15-16H,4,11-14,17H2,1-3H3
• InChIKey: VREAXWUGZXFGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(2-methyl-1-benzofuran-5-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(2-methyl-1-benzofuran-5-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1824512
• LogD (pH = 7.4): 4.1824512
• Log P: 4.1824512
• 摩尔折射率: 122.4804 cm^3
• 极化性: 48.020226 Å^3
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.68
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 4