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

• ChemBase ID: 499600
• Molecular Formular: C18H23F2N3
• Molecular Mass: 319.3921264
• Monoisotopic Mass: 319.18600419
• SMILES: c1(c(C2CN(CC(C)C)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: CC(CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F)C
• InChI: InChI=1S/C18H23F2N3/c1-12(2)10-23-8-4-5-13(11-23)18-14(9-21-22-18)17-15(19)6-3-7-16(17)20/h3,6-7,9,12-13H,4-5,8,10-11H2,1-2H3,(H,21,22)
• InChIKey: MOXQXAHYQGQFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(2-methylpropyl)piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-(2-methylpropyl)piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-isobutylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.254571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40658706
• LogD (pH = 7.4): 1.5655265
• Log P: 3.631592
• Molar Refractivity: 89.63 cm^3
• Polarizability: 34.686523 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.19
• LOG S: -4.7
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3