ethyl 3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 828956
• Molecular Formular: C15H20FNO2
• Molecular Mass: 265.3232032
• Monoisotopic Mass: 265.14780711
• SMILES: C1(C(=O)OCC)(Cc2ccc(F)cc2)CNCCC1
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H20FNO2/c1-2-19-14(18)15(8-3-9-17-11-15)10-12-4-6-13(16)7-5-12/h4-7,17H,2-3,8-11H2,1H3
• InChIKey: GJYDNNXEQGWQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(4-fluorobenzyl)piperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2864854
• LogD (pH = 7.4): 1.0597843
• Log P: 2.8159306
• Molar Refractivity: 71.8524 cm^3
• Polarizability: 28.124151 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -2.85
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5