4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclohexylpiperazin-2-one

• ChemBase ID: 832228
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: n1c(noc1CN1CC(=O)N(CC1)C1CCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4/c25-19-12-23(8-9-24(19)15-4-2-1-3-5-15)11-18-21-20(22-28-18)14-6-7-16-17(10-14)27-13-26-16/h6-7,10,15H,1-5,8-9,11-13H2
• InChIKey: QAYLYNRJGYHEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclohexylpiperazin-2-one
• IUPAC Traditional name: 4-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclohexylpiperazin-2-one
• Synonyms: 4-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-cyclohexyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5847216
• LogD (pH = 7.4): 2.6598113
• Log P: 2.6608577
• Molar Refractivity: 112.4672 cm^3
• Polarizability: 39.745052 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.3
• LOG S: -0.94
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 4