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

• ChemBase编号: 347903
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(C(=O)OCC)(CN(Cc2c(OCCO)cccc2)CCC1)CCc1ccccc1
• Canonical SMILES: OCCOc1ccccc1CN1CCCC(C1)(CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C25H33NO4/c1-2-29-24(28)25(15-13-21-9-4-3-5-10-21)14-8-16-26(20-25)19-22-11-6-7-12-23(22)30-18-17-27/h3-7,9-12,27H,2,8,13-20H2,1H3
• InChIKey: LGOMANUODBUGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3958945
• LogD (pH = 7.4): 3.118016
• Log P: 4.377545
• 摩尔折射率: 118.8998 cm^3
• 极化性: 46.72049 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 4.86
• LOG S: -4.13
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9