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

• ChemBase ID: 690162
• Molecular Formular: C18H20FN5O
• Molecular Mass: 341.3827032
• Monoisotopic Mass: 341.16518851
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O/c1-24-7-5-12(6-8-24)9-16-21-18(25-23-16)15-11-20-22-17(15)13-3-2-4-14(19)10-13/h2-4,10-12H,5-9H2,1H3,(H,20,22)
• InChIKey: LGOYTBQGEGCVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.684418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29944173
• LogD (pH = 7.4): 2.0052178
• Log P: 3.1448874
• Molar Refractivity: 105.3695 cm^3
• Polarizability: 36.749302 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -3.22
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 4