1-(2,6-dimethylphenyl)-3,4-bis(4-methoxyphenyl)piperazine-2,5-dione

• ChemBase ID: 215923
• Molecular Formular: C26H26N2O4
• Molecular Mass: 430.49564
• Monoisotopic Mass: 430.18925732
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccc(cc1)OC)c1c(cccc1C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccc(cc1)OC)c1c(C)cccc1C
• InChI: InChI=1S/C26H26N2O4/c1-17-6-5-7-18(2)24(17)27-16-23(29)28(20-10-14-22(32-4)15-11-20)25(26(27)30)19-8-12-21(31-3)13-9-19/h5-15,25H,16H2,1-4H3
• InChIKey: GZTLDPTXVGJEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylphenyl)-3,4-bis(4-methoxyphenyl)piperazine-2,5-dione
• IUPAC Traditional name: 1-(2,6-dimethylphenyl)-3,4-bis(4-methoxyphenyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164271833
• PubChem CID: 16406432

CALCULATED PROPERTIES

• Acid pKa: 12.028475
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.200632
• LogD (pH = 7.4): 4.200622
• Log P: 4.200632
• Molar Refractivity: 122.3223 cm^3
• Polarizability: 47.103256 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