1-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 596463
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: c1(c(C2CN(C(=O)COC)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-23-11-16(22)21-8-4-5-12(10-21)17-14(9-19-20-17)13-6-2-3-7-15(13)18/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,19,20)
• InChIKey: VGZVLKXNWCWHGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{3-[4-(2-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-methoxyethanone
• Synonyms: 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-(methoxyacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.585307
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4917881
• LogD (pH = 7.4): 1.4918433
• Log P: 1.4918469
• Molar Refractivity: 86.394 cm^3
• Polarizability: 33.64892 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -3.12
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3