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

• ChemBase ID: 753731
• Molecular Formular: C22H23F2N3
• Molecular Mass: 367.4349264
• Monoisotopic Mass: 367.18600419
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)F)F)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C22H23F2N3/c1-15-4-2-5-16(10-15)20-12-25-26-22(20)17-6-3-9-27(13-17)14-18-11-19(23)7-8-21(18)24/h2,4-5,7-8,10-12,17H,3,6,9,13-14H2,1H3,(H,25,26)
• InChIKey: DAEXKOKLLGHFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3990345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.265501
• LogD (pH = 7.4): 4.0372653
• Log P: 4.8196707
• Molar Refractivity: 105.5396 cm^3
• Polarizability: 40.50321 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: 4.96
• LOG S: -5.98
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4