2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-ethoxyphenol

• ChemBase ID: 541179
• Molecular Formular: C23H25F2N3O2
• Molecular Mass: 413.4603064
• Monoisotopic Mass: 413.1914835
• SMILES: c1(c(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N3O2/c1-2-30-20-10-3-6-16(23(20)29)14-28-11-5-7-15(13-28)22-17(12-26-27-22)21-18(24)8-4-9-19(21)25/h3-4,6,8-10,12,15,29H,2,5,7,11,13-14H2,1H3,(H,26,27)
• InChIKey: WINVFDPJCYHEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• IUPAC Traditional name: 2-({3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• Synonyms: 2-({3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-piperidinyl}methyl)-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.441396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.85958254
• LogD (pH = 7.4): 2.2226167
• Log P: 3.1651402
• Molar Refractivity: 113.6911 cm^3
• Polarizability: 43.72688 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.19
• LOG S: -5.37
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4