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

• ChemBase ID: 847000
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: Oc1ccccc1CN1CCCC(C1)c1[nH]ncc1c1ccccc1F
• InChI: InChI=1S/C21H22FN3O/c22-19-9-3-2-8-17(19)18-12-23-24-21(18)16-7-5-11-25(14-16)13-15-6-1-4-10-20(15)26/h1-4,6,8-10,12,16,26H,5,7,11,13-14H2,(H,23,24)
• InChIKey: HXVJMLVHIOLCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.321633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46873102
• LogD (pH = 7.4): 1.6914966
• Log P: 2.5480895
• Molar Refractivity: 102.2629 cm^3
• Polarizability: 39.710552 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: 3.65
• LOG S: -4.6
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4