1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 590858
• Molecular Formular: C19H25F2N3
• Molecular Mass: 333.4187064
• Monoisotopic Mass: 333.20165426
• SMILES: c1(c(C2CN(Cc3c(F)cccc3F)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C19H25F2N3/c1-13(2)9-15-10-22-23-19(15)14-5-4-8-24(11-14)12-16-17(20)6-3-7-18(16)21/h3,6-7,10,13-14H,4-5,8-9,11-12H2,1-2H3,(H,22,23)
• InChIKey: JRHYYUJFSBNERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,6-difluorobenzyl)-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): 2.1870503
• LogD (pH = 7.4): 3.8864706
• Log P: 4.348602
• Molar Refractivity: 94.154 cm^3
• Polarizability: 35.09861 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: 4.55
• LOG S: -4.25
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4