3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridin-2-ol

• ChemBase ID: 793028
• Molecular Formular: C20H19FN4O2
• Molecular Mass: 366.3888632
• Monoisotopic Mass: 366.14920409
• SMILES: C(=O)(N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1)c1c(nccc1)O
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cccnc1O
• InChI: InChI=1S/C20H19FN4O2/c21-15-7-5-13(6-8-15)17-11-23-24-18(17)14-3-2-10-25(12-14)20(27)16-4-1-9-22-19(16)26/h1,4-9,11,14H,2-3,10,12H2,(H,22,26)(H,23,24)
• InChIKey: RQNMSAGKWRTKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2432647
• LogD (pH = 7.4): 3.2423296
• Log P: 3.2433627
• Molar Refractivity: 100.7486 cm^3
• Polarizability: 38.358715 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.89
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3