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

• ChemBase ID: 692867
• Molecular Formular: C22H22F3N3O
• Molecular Mass: 401.4247896
• Monoisotopic Mass: 401.171497
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)OC)F)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C22H22F3N3O/c1-29-16-8-7-14(20(25)10-16)12-28-9-3-4-15(13-28)22-17(11-26-27-22)21-18(23)5-2-6-19(21)24/h2,5-8,10-11,15H,3-4,9,12-13H2,1H3,(H,26,27)
• InChIKey: IGMCZKVDMFRXFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.242987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.638736
• LogD (pH = 7.4): 3.412798
• Log P: 4.29128
• Molar Refractivity: 107.178 cm^3
• Polarizability: 40.954216 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.73
• LOG S: -5.28
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4