3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylpropyl)piperidine

• ChemBase ID: 824168
• Molecular Formular: C23H26FN3
• Molecular Mass: 363.4710432
• Monoisotopic Mass: 363.21107607
• SMILES: c1(c(C2CN(CC(c3ccccc3)C)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: CC(c1ccccc1)CN1CCCC(C1)c1[nH]ncc1c1ccccc1F
• InChI: InChI=1S/C23H26FN3/c1-17(18-8-3-2-4-9-18)15-27-13-7-10-19(16-27)23-21(14-25-26-23)20-11-5-6-12-22(20)24/h2-6,8-9,11-12,14,17,19H,7,10,13,15-16H2,1H3,(H,25,26)
• InChIKey: AEPSUSITXGCDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylpropyl)piperidine
• IUPAC Traditional name: 3-[4-(2-fluorophenyl)-2H-pyrazol-3-yl]-1-(2-phenylpropyl)piperidine
• Synonyms: 3-[4-(2-fluorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylpropyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3486134
• LogD (pH = 7.4): 2.1754491
• Log P: 4.817181
• Molar Refractivity: 109.5086 cm^3
• Polarizability: 42.747128 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.93
• LOG S: -5.66
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5