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

• ChemBase ID: 786312
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C23H26FN3O2/c1-29-22-9-7-21(8-10-22)27-15-19(14-26-11-3-4-17(13-26)16-28)23(25-27)18-5-2-6-20(24)12-18/h2,5-10,12,15,17,28H,3-4,11,13-14,16H2,1H3
• InChIKey: CLZDZEVYRZQPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
• Synonyms: (1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-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): 0.7712068
• LogD (pH = 7.4): 2.457007
• Log P: 3.8387845
• Molar Refractivity: 112.8497 cm^3
• Polarizability: 44.83271 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: 3.28
• LOG S: -3.88
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6