2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}benzene-1,3-diol

• ChemBase ID: 707289
• Molecular Formular: C21H20FN3O3
• Molecular Mass: 381.4002032
• Monoisotopic Mass: 381.14886974
• SMILES: C(=O)(N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1)c1c(O)cccc1O
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c(O)cccc1O
• InChI: InChI=1S/C21H20FN3O3/c22-15-8-6-13(7-9-15)16-11-23-24-20(16)14-3-2-10-25(12-14)21(28)19-17(26)4-1-5-18(19)27/h1,4-9,11,14,26-27H,2-3,10,12H2,(H,23,24)
• InChIKey: NHJMSRQXKZKGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.023108
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.211655
• LogD (pH = 7.4): 4.1200337
• Log P: 4.213012
• Molar Refractivity: 104.5729 cm^3
• Polarizability: 39.85961 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.01
• LOG S: -3.97
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3