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

• ChemBase ID: 367138
• Molecular Formular: C22H24FN3
• Molecular Mass: 349.4444632
• Monoisotopic Mass: 349.195426
• SMILES: c1(c([nH]nc1)C1CCN(CC1)CCc1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H24FN3/c23-20-8-4-7-19(15-20)21-16-24-25-22(21)18-10-13-26(14-11-18)12-9-17-5-2-1-3-6-17/h1-8,15-16,18H,9-14H2,(H,24,25)
• InChIKey: HVRMITWRRAIONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.348542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0232836
• LogD (pH = 7.4): 2.301918
• Log P: 4.4106517
• Molar Refractivity: 105.1358 cm^3
• Polarizability: 40.89703 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: 4.36
• LOG S: -5.8
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5