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

• ChemBase ID: 836217
• Molecular Formular: C22H24FN3O2
• Molecular Mass: 381.4432632
• Monoisotopic Mass: 381.18525524
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN1CCCC(C1)O
• InChI: InChI=1S/C22H24FN3O2/c1-28-21-9-7-19(8-10-21)26-14-17(13-25-11-3-6-20(27)15-25)22(24-26)16-4-2-5-18(23)12-16/h2,4-5,7-10,12,14,20,27H,3,6,11,13,15H2,1H3
• InChIKey: NVYAMAWHWHXSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.1
• LOG S: -3.62
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 0.9641384
• LogD (pH = 7.4): 2.7237403
• Log P: 3.79403
• Molar Refractivity: 107.9097 cm^3
• Polarizability: 42.988503 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.885851
• H Acceptors: 4
• H Donor: 1