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

• ChemBase ID: 793466
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C23H26FN3O2/c1-29-22-7-5-21(6-8-22)27-15-19(14-26-11-9-17(16-28)10-12-26)23(25-27)18-3-2-4-20(24)13-18/h2-8,13,15,17,28H,9-12,14,16H2,1H3
• InChIKey: OFAYTSKPMBNHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82338077
• LogD (pH = 7.4): 2.5481806
• Log P: 3.7972279
• Molar Refractivity: 112.9485 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: 3.32
• LOG S: -3.91
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6