3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-methoxyphenyl)methyl]piperidine

• ChemBase ID: 405374
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: c1(c(C2CN(Cc3c(OC)cccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C22H23F2N3O/c1-28-20-10-3-2-6-15(20)13-27-11-5-7-16(14-27)22-17(12-25-26-22)21-18(23)8-4-9-19(21)24/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,25,26)
• InChIKey: FHDUBMBAUPBRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(2-methoxyphenyl)methyl]piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(2-methoxybenzyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.24448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0098906
• LogD (pH = 7.4): 2.6534104
• Log P: 4.1485777
• Molar Refractivity: 106.9616 cm^3
• Polarizability: 41.27134 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -5.19
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4