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

• ChemBase ID: 666931
• Molecular Formular: C21H20F3N3
• Molecular Mass: 371.3988096
• Monoisotopic Mass: 371.16093232
• SMILES: c1(c(C2CN(Cc3c(c(F)ccc3)F)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H20F3N3/c22-17-7-1-4-14(10-17)18-11-25-26-21(18)16-6-3-9-27(13-16)12-15-5-2-8-19(23)20(15)24/h1-2,4-5,7-8,10-11,16H,3,6,9,12-13H2,(H,25,26)
• InChIKey: SUUQGAMPRHWMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-difluorophenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2,3-difluorophenyl)methyl]-3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,3-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): 1.9335021
• LogD (pH = 7.4): 3.702524
• Log P: 4.4489512
• Molar Refractivity: 100.7148 cm^3
• Polarizability: 38.404945 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: -5.75
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4