4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-dimethylpiperazine

• ChemBase ID: 334210
• Molecular Formular: C19H20FN5O
• Molecular Mass: 353.3934032
• Monoisotopic Mass: 353.16518851
• SMILES: n1c(noc1c1cnc(N2CC(N(CC2)C)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-13-12-25(10-9-24(13)2)17-8-7-14(11-21-17)19-22-18(23-26-19)15-5-3-4-6-16(15)20/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: ZKZNZSVXYHNIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-dimethylpiperazine
• Synonyms: 4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.034403
• LogD (pH = 7.4): 3.735282
• Log P: 4.180138
• Molar Refractivity: 120.4573 cm^3
• Polarizability: 37.74186 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.77
• LOG S: -3.95
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3