ethyl 1-[2-(2-methoxyphenoxy)acetyl]-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 506571
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: N1(C(=O)COc2c(OC)cccc2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)COc1ccccc1OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H31NO6/c1-4-31-24(28)25(17-19-9-11-20(29-2)12-10-19)13-15-26(16-14-25)23(27)18-32-22-8-6-5-7-21(22)30-3/h5-12H,4,13-18H2,1-3H3
• InChIKey: LSPZLPCNFUCRHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.3288245
• Log P: 3.3288245
• 摩尔折射率: 120.2444 cm^3
• 极化性: 47.149597 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 16.581623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3288245

Provided by Chembridge

• Log P: 3.3
• LOG S: -2.54
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0