3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-fluorophenyl)methyl]piperidine

• ChemBase ID: 625973
• Molecular Formular: C21H20F3N3
• Molecular Mass: 371.3988096
• Monoisotopic Mass: 371.16093232
• SMILES: c1(c(C2CN(Cc3ccc(F)cc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C21H20F3N3/c22-16-8-6-14(7-9-16)12-27-10-2-3-15(13-27)21-17(11-25-26-21)20-18(23)4-1-5-19(20)24/h1,4-9,11,15H,2-3,10,12-13H2,(H,25,26)
• InChIKey: ODHUXIGSKMAATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(4-fluorophenyl)methyl]piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(4-fluorophenyl)methyl]piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(4-fluorobenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.414942
• LogD (pH = 7.4): 3.116598
• Log P: 4.4489512
• Molar Refractivity: 100.7148 cm^3
• Polarizability: 38.4195 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.67
• LOG S: -5.54
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4