ethyl 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 317791
• 分子式: C25H33NO6
• 平均质量: 443.53262
• 单一同位素质量: 443.23078778
• SMILES: c1(c(cc(cc1OC)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)OC)O
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C25H33NO6/c1-4-31-24(28)25(12-15-32-20-8-6-5-7-9-20)10-13-26(14-11-25)18-19-16-21(29-2)23(27)22(17-19)30-3/h5-9,16-17,27H,4,10-15,18H2,1-3H3
• InChIKey: OGYTUJDUNCOYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(4-hydroxy-3,5-dimethoxybenzyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.33818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7927921
• LogD (pH = 7.4): 3.4148417
• Log P: 3.627118
• 摩尔折射率: 122.6982 cm^3
• 极化性: 48.06465 Å^3
• 极化表面积: 77.46 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: 7
• 质子供体: 1
• Log P: 3.82
• LOG S: -3.88
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 7