4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one

• ChemBase ID: 579204
• Molecular Formular: C19H22FN5O3
• Molecular Mass: 387.4080832
• Monoisotopic Mass: 387.17066781
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H22FN5O3/c20-14-3-1-2-4-16(14)24-9-7-23(8-10-24)12-18-22-15(13-28-18)19(27)25-6-5-21-17(26)11-25/h1-4,13H,5-12H2,(H,21,26)
• InChIKey: VXOYWYWLPBIKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• IUPAC Traditional name: 4-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperazin-2-one
• Synonyms: 4-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.920225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.026584974
• LogD (pH = 7.4): 0.21466355
• Log P: 0.21767671
• Molar Refractivity: 100.7364 cm^3
• Polarizability: 37.517048 Å^3
• Polar Surface Area: 81.92 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: 0.12
• LOG S: -0.84
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 4