2-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-N,N-dimethylpropanamide

• ChemBase ID: 342148
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C(=O)CN(C(C(=O)N(C)C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(C(=O)N(C)C)C
• InChI: InChI=1S/C16H23N3O3/c1-12(16(21)17(2)3)18-9-10-19(15(20)11-18)13-5-7-14(22-4)8-6-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: SPXUYWWYXIVGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-N,N-dimethylpropanamide
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-N,N-dimethylpropanamide
• Synonyms: 2-[4-(4-methoxyphenyl)-3-oxo-1-piperazinyl]-N,N-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.527473
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.20740132
• LogD (pH = 7.4): 0.32279298
• Log P: 0.3244816
• Molar Refractivity: 84.1542 cm^3
• Polarizability: 32.63157 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.85
• LOG S: -2.15
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4