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

• ChemBase ID: 472448
• Molecular Formular: C22H24FN3
• Molecular Mass: 349.4444632
• Monoisotopic Mass: 349.195426
• SMILES: c1(c(C2CN(Cc3c(F)cccc3)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3/c1-16-6-4-8-17(12-16)20-13-24-25-22(20)19-9-5-11-26(15-19)14-18-7-2-3-10-21(18)23/h2-4,6-8,10,12-13,19H,5,9,11,14-15H2,1H3,(H,24,25)
• InChIKey: WHNVCDLOMYGKLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.614772
• LogD (pH = 7.4): 3.3033748
• Log P: 4.6769686
• Molar Refractivity: 105.3232 cm^3
• Polarizability: 40.890934 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.82
• LOG S: -5.61
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4