1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 507106
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(O)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCCC(C1)O)c1ccccc1
• InChI: InChI=1S/C22H24FN3O2/c1-28-19-9-10-20(21(23)12-19)22-16(13-25-11-5-8-18(27)15-25)14-26(24-22)17-6-3-2-4-7-17/h2-4,6-7,9-10,12,14,18,27H,5,8,11,13,15H2,1H3
• InChIKey: RLIDNTUDCDZMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3001968
• LogD (pH = 7.4): 3.0671883
• Log P: 3.79403
• Molar Refractivity: 107.9097 cm^3
• Polarizability: 42.99487 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.0
• LOG S: -4.38
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4