1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 315187
• Molecular Formular: C21H26FN5O
• Molecular Mass: 383.4624432
• Monoisotopic Mass: 383.2121387
• SMILES: n1c(onc1CC(C)C)C1CN(Cc2c(n[nH]c2)c2ccc(cc2)F)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN5O/c1-14(2)10-19-24-21(28-26-19)16-4-3-9-27(12-16)13-17-11-23-25-20(17)15-5-7-18(22)8-6-15/h5-8,11,14,16H,3-4,9-10,12-13H2,1-2H3,(H,23,25)
• InChIKey: YLYBVLQKCIOHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6849564
• LogD (pH = 7.4): 3.4486399
• Log P: 4.6849236
• Molar Refractivity: 108.3686 cm^3
• Polarizability: 41.485664 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -4.11
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 6