ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 348628
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(C(=O)OC)cc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H31NO5/c1-3-30-24(28)25(15-18-31-22-7-5-4-6-8-22)13-16-26(17-14-25)19-20-9-11-21(12-10-20)23(27)29-2/h4-12H,3,13-19H2,1-2H3
• InChIKey: AUXAXBSHUVEHHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(methoxycarbonyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(methoxycarbonyl)benzyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0230742
• LogD (pH = 7.4): 3.7728581
• Log P: 4.3919883
• 摩尔折射率: 119.8162 cm^3
• 极化性: 46.834698 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.25
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8