3-{1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}phenol

• ChemBase ID: 846406
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C21H20FN3O2/c22-18-7-2-1-6-17(18)19-13-20(24-23-19)21(27)25-10-8-14(9-11-25)15-4-3-5-16(26)12-15/h1-7,12-14,26H,8-11H2,(H,23,24)
• InChIKey: QMHCVUVLMSZINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.904096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.63865
• LogD (pH = 7.4): 3.6256065
• Log P: 3.638825
• Molar Refractivity: 102.2418 cm^3
• Polarizability: 39.256653 Å^3
• Polar Surface Area: 69.22 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: 2.56
• LOG S: -3.47
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3