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

• ChemBase ID: 565483
• Molecular Formular: C21H21FN4O2
• Molecular Mass: 380.4154432
• Monoisotopic Mass: 380.16485415
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C21H21FN4O2/c1-13-9-19(27)18(11-23-13)21(28)26-7-5-14(6-8-26)20-17(12-24-25-20)15-3-2-4-16(22)10-15/h2-4,9-12,14H,5-8H2,1H3,(H,23,27)(H,24,25)
• InChIKey: ASJZMNRVFKCBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.117754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9107586
• LogD (pH = 7.4): 1.9108161
• Log P: 1.9108249
• Molar Refractivity: 106.9055 cm^3
• Polarizability: 40.31408 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: 1.33
• LOG S: -3.11
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3