2-({3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-methoxyphenol

• ChemBase ID: 503545
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)OC)O)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)O
• InChI: InChI=1S/C22H24FN3O2/c1-28-19-7-8-21(27)17(11-19)14-26-9-3-5-16(13-26)22-20(12-24-25-22)15-4-2-6-18(23)10-15/h2,4,6-8,10-12,16,27H,3,5,9,13-14H2,1H3,(H,24,25)
• InChIKey: LNZKLONKWLETRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.688426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31195572
• LogD (pH = 7.4): 1.5634114
• Log P: 2.6617212
• Molar Refractivity: 108.7261 cm^3
• Polarizability: 42.213097 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: 3.75
• LOG S: -4.74
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4