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

• ChemBase ID: 435184
• Molecular Formular: C23H25F2N3O
• Molecular Mass: 397.4609064
• Monoisotopic Mass: 397.19656888
• SMILES: c1(c(C2CN(Cc3ccc(cc3)OCC)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: CCOc1ccc(cc1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N3O/c1-2-29-18-10-8-16(9-11-18)14-28-12-4-5-17(15-28)23-19(13-26-27-23)22-20(24)6-3-7-21(22)25/h3,6-11,13,17H,2,4-5,12,14-15H2,1H3,(H,26,27)
• InChIKey: HLCLZUHHNFVHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.97
• LOG S: -5.69

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.245258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2886013
• LogD (pH = 7.4): 2.8667383
• Log P: 4.505386
• Molar Refractivity: 111.7102 cm^3
• Polarizability: 43.111732 Å^3
• Polar Surface Area: 41.15 Å^2