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

• ChemBase ID: 582780
• Molecular Formular: C21H20F3N3
• Molecular Mass: 371.3988096
• Monoisotopic Mass: 371.16093232
• SMILES: c1(c(C2CN(Cc3c(F)cccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C21H20F3N3/c22-17-7-2-1-5-14(17)12-27-10-4-6-15(13-27)21-16(11-25-26-21)20-18(23)8-3-9-19(20)24/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,25,26)
• InChIKey: PFTLAYPVEAWDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5405239
• LogD (pH = 7.4): 3.2842824
• Log P: 4.4489512
• Molar Refractivity: 100.7148 cm^3
• Polarizability: 38.419353 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: -5.37
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4