2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 337832
• Molecular Formular: C19H26FN5O2
• Molecular Mass: 375.4404432
• Monoisotopic Mass: 375.20705332
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1onc(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5O2/c1-14(2)21-18(26)12-24-6-8-25(9-7-24)13-19-22-17(23-27-19)11-15-4-3-5-16(20)10-15/h3-5,10,14H,6-9,11-13H2,1-2H3,(H,21,26)
• InChIKey: KJRDJRCLPDMAMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[4-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperazin-1-yl]-N-isopropylacetamide
• Synonyms: 2-(4-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.779055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0654019
• LogD (pH = 7.4): 1.8807293
• Log P: 1.9125651
• Molar Refractivity: 102.1275 cm^3
• Polarizability: 38.437454 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.89
• LOG S: -1.75
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 6