ethyl 3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 398495
• 分子式: C15H20FNO2
• 平均质量: 265.3232032
• 单一同位素质量: 265.14780711
• SMILES: C1(C(=O)OCC)(Cc2c(F)cccc2)CNCCC1
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccccc1F
• InChI: InChI=1S/C15H20FNO2/c1-2-19-14(18)15(8-5-9-17-11-15)10-12-6-3-4-7-13(12)16/h3-4,6-7,17H,2,5,8-11H2,1H3
• InChIKey: BDUBNTOQGSTNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)piperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.26561767
• LogD (pH = 7.4): 1.1278931
• Log P: 2.8159306
• 摩尔折射率: 71.8524 cm^3
• 极化性: 28.124052 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -2.85
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5