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

• ChemBase ID: 563914
• Molecular Formular: C21H20F3N3
• Molecular Mass: 371.3988096
• Monoisotopic Mass: 371.16093232
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)F)F)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C21H20F3N3/c22-17-5-1-3-14(9-17)19-11-25-26-21(19)16-4-2-8-27(13-16)12-15-6-7-18(23)10-20(15)24/h1,3,5-7,9-11,16H,2,4,8,12-13H2,(H,25,26)
• InChIKey: GCJVVHJCXORYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9258114
• LogD (pH = 7.4): 3.6954567
• Log P: 4.4489512
• Molar Refractivity: 100.7148 cm^3
• Polarizability: 38.40711 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: -5.78
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4