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

• ChemBase ID: 747988
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-29-20-10-11-21(22(24)13-20)23-17(14-26-12-6-5-9-19(26)16-28)15-27(25-23)18-7-3-2-4-8-18/h2-4,7-8,10-11,13,15,19,28H,5-6,9,12,14,16H2,1H3
• InChIKey: IGGUBJNIKLKYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5344546
• LogD (pH = 7.4): 3.3069658
• Log P: 4.238599
• Molar Refractivity: 112.5107 cm^3
• Polarizability: 44.83909 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.62
• LOG S: -4.47
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5