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

• ChemBase ID: 664148
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-29-20-9-10-21(22(24)12-20)23-18(14-26-11-5-6-17(13-26)16-28)15-27(25-23)19-7-3-2-4-8-19/h2-4,7-10,12,15,17,28H,5-6,11,13-14,16H2,1H3
• InChIKey: RXJGPELSCZSBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.431447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0527599
• LogD (pH = 7.4): 2.8184521
• Log P: 3.8387845
• Molar Refractivity: 112.8497 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: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -4.25
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6