2-(2,4-difluorophenoxy)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 745682
• Molecular Formular: C18H21F2N3O2
• Molecular Mass: 349.3750464
• Monoisotopic Mass: 349.16018337
• SMILES: N1(C(=O)COc2c(cc(cc2)F)F)C(CCn2nccc2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H21F2N3O2/c19-14-5-6-17(16(20)12-14)25-13-18(24)23-10-2-1-4-15(23)7-11-22-9-3-8-21-22/h3,5-6,8-9,12,15H,1-2,4,7,10-11,13H2
• InChIKey: RFWYPFHQGFJPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-[(2,4-difluorophenoxy)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.55015
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.418909
• LogD (pH = 7.4): 2.4190433
• Log P: 2.4190452
• Molar Refractivity: 100.3242 cm^3
• Polarizability: 33.87768 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.44
• LOG S: -3.83
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6