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

• ChemBase ID: 820524
• Molecular Formular: C21H21F2N3O
• Molecular Mass: 369.4077464
• Monoisotopic Mass: 369.16526875
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F
• InChI: InChI=1S/C21H21F2N3O/c22-17-7-3-8-18(23)20(17)16-11-24-25-21(16)15-6-4-10-26(13-15)12-14-5-1-2-9-19(14)27/h1-3,5,7-9,11,15,27H,4,6,10,12-13H2,(H,24,25)
• InChIKey: HFEGEVXOQDTDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.318361
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6215949
• LogD (pH = 7.4): 1.875489
• Log P: 2.7257445
• Molar Refractivity: 102.4793 cm^3
• Polarizability: 39.359825 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -4.76
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4