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

• ChemBase ID: 381274
• Molecular Formular: C21H20F3N3
• Molecular Mass: 371.3988096
• Monoisotopic Mass: 371.16093232
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2c(c(F)ccc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H20F3N3/c22-17-8-6-14(7-9-17)18-11-25-26-21(18)16-4-2-10-27(13-16)12-15-3-1-5-19(23)20(15)24/h1,3,5-9,11,16H,2,4,10,12-13H2,(H,25,26)
• InChIKey: IOMXYWZPNVIDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9176223
• LogD (pH = 7.4): 3.6878893
• Log P: 4.4489512
• Molar Refractivity: 100.7148 cm^3
• Polarizability: 38.40223 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.58
• LOG S: -5.74
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4