1-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione

• ChemBase ID: 831195
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)C(=O)C)C(CN(C(=O)C1)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)N1CC(Cc2ccccc2)N(CC1=O)C(=O)C(=O)C
• InChI: InChI=1S/C21H22N2O4/c1-15(24)21(26)23-14-20(25)22(17-9-6-10-19(12-17)27-2)13-18(23)11-16-7-4-3-5-8-16/h3-10,12,18H,11,13-14H2,1-2H3
• InChIKey: VEKDDMOLQHBQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione
• IUPAC Traditional name: 1-[2-benzyl-4-(3-methoxyphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione
• Synonyms: 5-benzyl-1-(3-methoxyphenyl)-4-pyruvoyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2709055
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2263398
• LogD (pH = 7.4): 2.2263398
• Log P: 2.2263398
• Molar Refractivity: 100.6151 cm^3
• Polarizability: 38.9277 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -3.23
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5