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

• ChemBase编号: 832540
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: N1(C(=O)COc2c(OC)cccc2)CCC(C(=O)OCC)(CC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C25H31NO5/c1-3-30-24(28)25(14-13-20-9-5-4-6-10-20)15-17-26(18-16-25)23(27)19-31-22-12-8-7-11-21(22)29-2/h4-12H,3,13-19H2,1-2H3
• InChIKey: ALZRZNARFLDFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.581627
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9310644
• LogD (pH = 7.4): 3.9310644
• Log P: 3.9310644
• 摩尔折射率: 118.3822 cm^3
• 极化性: 46.462914 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: 3.76
• LOG S: -4.23
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 7