1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 419864
• Molecular Formular: C16H21F2NO2
• Molecular Mass: 297.3402464
• Monoisotopic Mass: 297.15403536
• SMILES: N1(C(=O)COC)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C16H21F2NO2/c1-21-11-16(20)19-9-3-4-12(10-19)7-8-13-14(17)5-2-6-15(13)18/h2,5-6,12H,3-4,7-11H2,1H3
• InChIKey: LZQPSFPIQRDONR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.834637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7666264
• LogD (pH = 7.4): 2.7666264
• Log P: 2.7666264
• Molar Refractivity: 77.0561 cm^3
• Polarizability: 29.233047 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.06
• LOG S: -2.83
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4