3-{1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}pyridine

• ChemBase ID: 574690
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H19FN4O/c21-16-8-2-1-7-15(16)17-12-18(24-23-17)20(26)25-11-4-3-9-19(25)14-6-5-10-22-13-14/h1-2,5-8,10,12-13,19H,3-4,9,11H2,(H,23,24)
• InChIKey: BJLRCRNDUYODPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]piperidin-2-yl}pyridine
• Synonyms: 3-(1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.03859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0194192
• LogD (pH = 7.4): 3.0775568
• Log P: 3.0881348
• Molar Refractivity: 97.7432 cm^3
• Polarizability: 37.750763 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.02
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3