ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 861091
• 分子式: C26H33NO5
• 平均质量: 439.54392
• 单一同位素质量: 439.23587316
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCc1ccccc1OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H33NO5/c1-4-32-25(29)26(19-20-9-12-22(30-2)13-10-20)15-17-27(18-16-26)24(28)14-11-21-7-5-6-8-23(21)31-3/h5-10,12-13H,4,11,14-19H2,1-3H3
• InChIKey: JGGLEJBLYQHDGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0908294
• LogD (pH = 7.4): 4.0908294
• Log P: 4.0908294
• 摩尔折射率: 123.6052 cm^3
• 极化性: 48.299297 Å^3
• 极化表面积: 65.07 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: 3.39
• LOG S: -3.91
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6