ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 533099
• 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(OCCO)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C25H33NO5/c1-2-29-24(28)25(13-17-30-22-8-4-3-5-9-22)11-14-26(15-12-25)20-21-7-6-10-23(19-21)31-18-16-27/h3-10,19,27H,2,11-18,20H2,1H3
• InChIKey: BUYLVGOAHKLHJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(2-hydroxyethoxy)benzyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0923958
• LogD (pH = 7.4): 2.8542736
• Log P: 3.5407379
• 摩尔折射率: 120.5464 cm^3
• 极化性: 47.394543 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.9
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 10