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

• ChemBase ID: 602737
• Molecular Formular: C18H24FN3
• Molecular Mass: 301.4016632
• Monoisotopic Mass: 301.195426
• SMILES: c1(c(C2CN(CC(C)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: CC(CN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F)C
• InChI: InChI=1S/C18H24FN3/c1-13(2)11-22-8-4-6-15(12-22)18-17(10-20-21-18)14-5-3-7-16(19)9-14/h3,5,7,9-10,13,15H,4,6,8,11-12H2,1-2H3,(H,20,21)
• InChIKey: WHUGFVVYKCADRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2377188
• LogD (pH = 7.4): 1.2558942
• Log P: 3.6833773
• Molar Refractivity: 89.4136 cm^3
• Polarizability: 35.04168 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: 4.04
• LOG S: -4.75
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3