1-benzyl-3-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 546579
• Molecular Formular: C22H25N3
• Molecular Mass: 331.454
• Monoisotopic Mass: 331.20484782
• SMILES: c1(c(C2CN(Cc3ccccc3)CCC2)[nH]nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H25N3/c1-17-7-5-10-19(13-17)21-14-23-24-22(21)20-11-6-12-25(16-20)15-18-8-3-2-4-9-18/h2-5,7-10,13-14,20H,6,11-12,15-16H2,1H3,(H,23,24)
• InChIKey: MJCOHUNHULTAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.399042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1203234
• LogD (pH = 7.4): 2.303277
• Log P: 4.5342665
• Molar Refractivity: 105.1068 cm^3
• Polarizability: 41.33684 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: 4.68
• LOG S: -5.41
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4