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

• ChemBase编号: 768409
• 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(Cc2ccc(cc2)OCCO)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C25H33NO5/c1-2-29-24(28)25(14-18-30-22-6-4-3-5-7-22)12-15-26(16-13-25)20-21-8-10-23(11-9-21)31-19-17-27/h3-11,27H,2,12-20H2,1H3
• InChIKey: NSYLNKXOOHEMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(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): 1.0890605
• LogD (pH = 7.4): 2.8513582
• Log P: 3.5407379
• 摩尔折射率: 120.5464 cm^3
• 极化性: 47.394512 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