1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-3-phenylpiperazine-2,5-dione

• ChemBase ID: 215914
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccccc1)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccccc1)c1cccc(c1C)C
• InChI: InChI=1S/C25H24N2O3/c1-17-8-7-11-22(18(17)2)26-16-23(28)27(20-12-14-21(30-3)15-13-20)24(25(26)29)19-9-5-4-6-10-19/h4-15,24H,16H2,1-3H3
• InChIKey: INDADTKBPIFWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271824
• PubChem CID: 16406424

CALCULATED PROPERTIES

• Acid pKa: 12.028825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3583035
• LogD (pH = 7.4): 4.358293
• Log P: 4.3583035
• Molar Refractivity: 115.8591 cm^3
• Polarizability: 44.588917 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds