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

• ChemBase ID: 785933
• Molecular Formular: C21H20F3N3
• Molecular Mass: 371.3988096
• Monoisotopic Mass: 371.16093232
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H20F3N3/c22-16-8-6-14(7-9-16)17-11-25-26-21(17)15-3-2-10-27(12-15)13-18-19(23)4-1-5-20(18)24/h1,4-9,11,15H,2-3,10,12-13H2,(H,25,26)
• InChIKey: PPEIFBWMCASMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,6-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): 2.0687432
• LogD (pH = 7.4): 3.82056
• Log P: 4.4489512
• Molar Refractivity: 100.7148 cm^3
• Polarizability: 38.404243 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: 4.65
• LOG S: -5.69
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4