N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide

• ChemBase ID: 747989
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: C(=O)(C1NC(=O)CNC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)C1CNCC(=O)N1
• InChI: InChI=1S/C13H17N3O4/c1-19-8-3-4-9(11(5-8)20-2)16-13(18)10-6-14-7-12(17)15-10/h3-5,10,14H,6-7H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: PWBGDYXUZMOERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide
• IUPAC Traditional name: N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide
• Synonyms: N-(2,4-dimethoxyphenyl)-6-oxopiperazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.604275
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5578136
• LogD (pH = 7.4): -0.6974036
• Log P: -0.6607877
• Molar Refractivity: 72.5615 cm^3
• Polarizability: 27.837793 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.15
• LOG S: -1.56
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 4