ethyl 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 640699
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(c(cc2)O)OCC)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C25H33NO5/c1-3-29-23-18-20(10-11-22(23)27)19-26-15-12-25(13-16-26,24(28)30-4-2)14-17-31-21-8-6-5-7-9-21/h5-11,18,27H,3-4,12-17,19H2,1-2H3
• InChIKey: GLWDHFPSJNICSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-ethoxy-4-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-ethoxy-4-hydroxybenzyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.918961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0863097
• LogD (pH = 7.4): 3.795046
• Log P: 4.2840824
• 摩尔折射率: 120.9836 cm^3
• 极化性: 47.380436 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 4.57
• LOG S: -4.54
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 7