ethyl 1-{[2-hydroxy-5-(pyridin-3-yl)phenyl]methyl}piperidine-2-carboxylate

• ChemBase编号: 724048
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(Cc2cc(ccc2O)c2cnccc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cc(ccc1O)c1cccnc1
• InChI: InChI=1S/C20H24N2O3/c1-2-25-20(24)18-7-3-4-11-22(18)14-17-12-15(8-9-19(17)23)16-6-5-10-21-13-16/h5-6,8-10,12-13,18,23H,2-4,7,11,14H2,1H3
• InChIKey: HPWMVTYCEYQSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-hydroxy-5-(pyridin-3-yl)phenyl]methyl}piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-{[2-hydroxy-5-(pyridin-3-yl)phenyl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-[2-hydroxy-5-(3-pyridinyl)benzyl]-2-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• LOG S: -3.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 3.56

JChem

• 摩尔折射率: 97.0505 cm^3
• 极化性: 39.122715 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.575229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.073591
• LogD (pH = 7.4): 2.6828568
• Log P: 2.8136714