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

• ChemBase ID: 852085
• Molecular Formular: C21H21ClFN3O
• Molecular Mass: 385.8623432
• Monoisotopic Mass: 385.13571821
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C21H21ClFN3O/c22-20-4-2-1-3-19(20)21-15(13-25-11-9-18(27)10-12-25)14-26(24-21)17-7-5-16(23)6-8-17/h1-8,14,18,27H,9-13H2
• InChIKey: AJOCORWWPQKSAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-ol
• Synonyms: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8497125
• LogD (pH = 7.4): 3.5735698
• Log P: 4.098343
• Molar Refractivity: 106.4721 cm^3
• Polarizability: 42.34257 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -3.77
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4