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

• ChemBase ID: 695431
• Molecular Formular: C23H26FN3
• Molecular Mass: 363.4710432
• Monoisotopic Mass: 363.21107607
• SMILES: c1(c(C2CN(CCCc3ccccc3)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1cn[nH]c1C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H26FN3/c24-22-13-5-4-12-20(22)21-16-25-26-23(21)19-11-7-15-27(17-19)14-6-10-18-8-2-1-3-9-18/h1-5,8-9,12-13,16,19H,6-7,10-11,14-15,17H2,(H,25,26)
• InChIKey: KXPDNPLEAOZGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4717977
• LogD (pH = 7.4): 2.6055582
• Log P: 4.896777
• Molar Refractivity: 109.638 cm^3
• Polarizability: 42.74878 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.89
• LOG S: -5.96
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6