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

• ChemBase ID: 821237
• Molecular Formular: C19H25F2N3
• Molecular Mass: 333.4187064
• Monoisotopic Mass: 333.20165426
• SMILES: c1(c(C2CN(Cc3c(cc(cc3)F)F)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C19H25F2N3/c1-13(2)8-16-10-22-23-19(16)15-4-3-7-24(12-15)11-14-5-6-17(20)9-18(14)21/h5-6,9-10,13,15H,3-4,7-8,11-12H2,1-2H3,(H,22,23)
• InChIKey: KGBYHODQBBPBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[(2,4-difluorophenyl)methyl]-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(2,4-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): 2.0225616
• LogD (pH = 7.4): 3.7642527
• Log P: 4.348602
• Molar Refractivity: 94.154 cm^3
• Polarizability: 35.09876 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: -4.42
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4