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

• ChemBase ID: 835952
• Molecular Formular: C19H26FN3
• Molecular Mass: 315.4282432
• Monoisotopic Mass: 315.21107607
• SMILES: c1(c(C2CN(Cc3c(F)cccc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H26FN3/c1-14(2)10-17-11-21-22-19(17)16-7-5-9-23(13-16)12-15-6-3-4-8-18(15)20/h3-4,6,8,11,14,16H,5,7,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: HRXCKJQKTGGVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3403891
• LogD (pH = 7.4): 3.0937698
• Log P: 4.2058997
• Molar Refractivity: 93.9376 cm^3
• Polarizability: 35.430866 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: 4.41
• LOG S: -4.04
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4