1-(4-methoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one

• ChemBase ID: 687804
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)CN(Cc2nc(on2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1noc(n1)C
• InChI: InChI=1S/C15H18N4O3/c1-11-16-14(17-22-11)9-18-7-8-19(15(20)10-18)12-3-5-13(21-2)6-4-12/h3-6H,7-10H2,1-2H3
• InChIKey: HWZRTHPZHLLNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one
• Synonyms: 1-(4-methoxyphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.535038
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8856359
• LogD (pH = 7.4): 0.88936204
• Log P: 0.8894097
• Molar Refractivity: 81.1402 cm^3
• Polarizability: 30.557486 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.02
• LOG S: -2.28
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 4