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

• ChemBase编号: 457019
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(OCCO)ccc2)CCC1)CCOc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C25H33NO5/c1-2-29-24(28)25(13-16-30-22-9-4-3-5-10-22)12-7-14-26(20-25)19-21-8-6-11-23(18-21)31-17-15-27/h3-6,8-11,18,27H,2,7,12-17,19-20H2,1H3
• InChIKey: NBGRHOQHVSXXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[3-(2-hydroxyethoxy)benzyl]-3-(2-phenoxyethyl)-3-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): 0.71222353
• LogD (pH = 7.4): 2.4333751
• Log P: 3.6966455
• 摩尔折射率: 120.3924 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: 4.69
• LOG S: -3.87
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 10