1-(3,5-dimethylphenyl)-4-(3-ethoxypropanoyl)piperazin-2-one

• ChemBase ID: 708602
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)CN(C(=O)CCOCC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CCOCCC(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H24N2O3/c1-4-22-8-5-16(20)18-6-7-19(17(21)12-18)15-10-13(2)9-14(3)11-15/h9-11H,4-8,12H2,1-3H3
• InChIKey: IQKXEAPZAWKZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylphenyl)-4-(3-ethoxypropanoyl)piperazin-2-one
• IUPAC Traditional name: 1-(3,5-dimethylphenyl)-4-(3-ethoxypropanoyl)piperazin-2-one
• Synonyms: 1-(3,5-dimethylphenyl)-4-(3-ethoxypropanoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.302298
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4684321
• LogD (pH = 7.4): 1.4684321
• Log P: 1.4684321
• Molar Refractivity: 85.7519 cm^3
• Polarizability: 32.805958 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.05
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5