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

• ChemBase ID: 783738
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: c1(c(C2CN(Cc3c(O)cccc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C21H22FN3O/c22-18-8-3-6-15(11-18)19-12-23-24-21(19)17-7-4-10-25(14-17)13-16-5-1-2-9-20(16)26/h1-3,5-6,8-9,11-12,17,26H,4,7,10,13-14H2,(H,23,24)
• InChIKey: ZBOAIRCGDNDTJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.323003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.463645
• LogD (pH = 7.4): 1.6695961
• Log P: 2.5280578
• Molar Refractivity: 102.2629 cm^3
• Polarizability: 39.705475 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: -4.89
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 4