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

• ChemBase ID: 645051
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: C(=O)(N1CC(CCc2c(F)cccc2)CCC1)Cn1nccc1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)Cn1cccn1
• InChI: InChI=1S/C18H22FN3O/c19-17-7-2-1-6-16(17)9-8-15-5-3-11-21(13-15)18(23)14-22-12-4-10-20-22/h1-2,4,6-7,10,12,15H,3,5,8-9,11,13-14H2
• InChIKey: JCNRJAWSDZWNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9003685
• LogD (pH = 7.4): 2.9004796
• Log P: 2.900481
• Molar Refractivity: 98.7886 cm^3
• Polarizability: 33.370094 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: 3.32
• LOG S: -4.06
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5