3,4-bis(4-methoxyphenyl)-1-(2-methylphenyl)piperazine-2,5-dione

• ChemBase ID: 215967
• Molecular Formular: C25H24N2O4
• Molecular Mass: 416.46906
• Monoisotopic Mass: 416.17360726
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccc(cc1)OC)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccc(cc1)OC)c1ccccc1C
• InChI: InChI=1S/C25H24N2O4/c1-17-6-4-5-7-22(17)26-16-23(28)27(19-10-14-21(31-3)15-11-19)24(25(26)29)18-8-12-20(30-2)13-9-18/h4-15,24H,16H2,1-3H3
• InChIKey: ZWPXAVKHCXCVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(4-methoxyphenyl)-1-(2-methylphenyl)piperazine-2,5-dione
• IUPAC Traditional name: 3,4-bis(4-methoxyphenyl)-1-(2-methylphenyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164271877
• PubChem CID: 16406460

CALCULATED PROPERTIES

• Acid pKa: 12.028831
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6872108
• LogD (pH = 7.4): 3.6872005
• Log P: 3.6872108
• Molar Refractivity: 117.2811 cm^3
• Polarizability: 45.338398 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds