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

• ChemBase ID: 857581
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H21FN4O2/c1-13-9-19(27)18(10-23-13)21(28)26-8-2-3-15(12-26)20-17(11-24-25-20)14-4-6-16(22)7-5-14/h4-7,9-11,15H,2-3,8,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: LWSNCMDYIGLCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.121153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9523149
• LogD (pH = 7.4): 1.9523729
• Log P: 1.9523816
• Molar Refractivity: 106.8067 cm^3
• Polarizability: 40.311253 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: 1.25
• LOG S: -3.04
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3