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

• ChemBase ID: 567963
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C22H23FN4O2/c1-13-10-19(28)20(14(2)25-13)22(29)27-8-6-15(7-9-27)21-18(12-24-26-21)16-4-3-5-17(23)11-16/h3-5,10-12,15H,6-9H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: XBBXNKXIYACYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.780616
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.112831
• LogD (pH = 7.4): 2.1128795
• Log P: 2.1128976
• Molar Refractivity: 112.7246 cm^3
• Polarizability: 42.153473 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -3.71
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3