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

• ChemBase ID: 632975
• Molecular Formular: C22H23F2N3
• Molecular Mass: 367.4349264
• Monoisotopic Mass: 367.18600419
• SMILES: c1(c(C2CN(Cc3ccc(cc3)C)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: Cc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3/c1-15-4-6-16(7-5-15)13-27-10-2-3-18(14-27)22-19(12-25-26-22)17-8-9-20(23)21(24)11-17/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,25,26)
• InChIKey: OSFINBOHKSPHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4304391
• LogD (pH = 7.4): 2.7030885
• Log P: 4.8196707
• Molar Refractivity: 105.5396 cm^3
• Polarizability: 40.502525 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: 4.95
• LOG S: -6.12
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4