3-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 431447
• Molecular Formular: C26H23FN4O2
• Molecular Mass: 442.4848232
• Monoisotopic Mass: 442.18050422
• SMILES: c1(C(=O)N2CC(c3c(c4c(F)cccc4)cn[nH]3)CCC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: Fc1ccccc1c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C26H23FN4O2/c27-22-11-5-4-10-19(22)21-15-28-30-24(21)18-9-6-14-31(16-18)26(33)20-12-13-23(29-25(20)32)17-7-2-1-3-8-17/h1-5,7-8,10-13,15,18H,6,9,14,16H2,(H,28,30)(H,29,32)
• InChIKey: MIEQHFLBIPQQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{3-[4-(2-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-({3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.107708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.791255
• LogD (pH = 7.4): 2.7905693
• Log P: 2.7913237
• Molar Refractivity: 127.0996 cm^3
• Polarizability: 48.135468 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -7.86
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 4