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

• ChemBase ID: 643069
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: c1(c(C2CN(Cc3cc(OC)ccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O/c1-28-18-6-2-4-15(10-18)13-27-9-3-5-17(14-27)22-19(12-25-26-22)16-7-8-20(23)21(24)11-16/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3,(H,25,26)
• InChIKey: HLKOWYPBZNROHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.344759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8769621
• LogD (pH = 7.4): 2.3913124
• Log P: 4.1485777
• Molar Refractivity: 106.9616 cm^3
• Polarizability: 41.255795 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -5.42
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4