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

• ChemBase ID: 636645
• Molecular Formular: C18H21F2N3O
• Molecular Mass: 333.3756464
• Monoisotopic Mass: 333.16526875
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2F)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)Cn1cccn1
• InChI: InChI=1S/C18H21F2N3O/c19-16-5-1-6-17(20)15(16)8-7-14-4-2-10-22(12-14)18(24)13-23-11-3-9-21-23/h1,3,5-6,9,11,14H,2,4,7-8,10,12-13H2
• InChIKey: CBAOINAVXWFWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1H-pyrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0430706
• LogD (pH = 7.4): 3.0431814
• Log P: 3.0431828
• Molar Refractivity: 99.005 cm^3
• Polarizability: 33.08505 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.46
• LOG S: -4.32
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5