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

• ChemBase ID: 853116
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: n1(nc(c(c1)CN1CC(O)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OC1CCCN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-15-5-2-3-7-19(15)22-16(12-26-10-4-6-18(28)14-26)13-27(25-22)21-9-8-17(23)11-20(21)24/h2-3,5,7-9,11,13,18,28H,4,6,10,12,14H2,1H3
• InChIKey: LNPWVADUQVMUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7707884
• LogD (pH = 7.4): 3.5292227
• Log P: 4.6078243
• Molar Refractivity: 106.7041 cm^3
• Polarizability: 41.882256 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: 4
• H Donor: 1
• Log P: 4.52
• LOG S: -4.99
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4