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

• ChemBase ID: 316115
• Molecular Formular: C21H21F2N3O
• Molecular Mass: 369.4077464
• Monoisotopic Mass: 369.16526875
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C21H21F2N3O/c22-16-7-8-17(19(23)10-16)18-11-24-25-21(18)15-5-3-9-26(13-15)12-14-4-1-2-6-20(14)27/h1-2,4,6-8,10-11,15,27H,3,5,9,12-13H2,(H,24,25)
• InChIKey: OJHWUIRAOSSOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.320918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6140779
• LogD (pH = 7.4): 1.8452682
• Log P: 2.7008593
• Molar Refractivity: 102.4793 cm^3
• Polarizability: 39.351868 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.81
• LOG S: -4.97
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4