1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-3-[4-(propan-2-yl)phenyl]piperazine-2,5-dione

• ChemBase ID: 215812
• Molecular Formular: C28H30N2O3
• Molecular Mass: 442.5494
• Monoisotopic Mass: 442.22564283
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccc(cc1)C(C)C)c1c(c(ccc1)C)C
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccc(cc1)C(C)C)c1cccc(c1C)C
• InChI: InChI=1S/C28H30N2O3/c1-18(2)21-9-11-22(12-10-21)27-28(32)29(25-8-6-7-19(3)20(25)4)17-26(31)30(27)23-13-15-24(33-5)16-14-23/h6-16,18,27H,17H2,1-5H3
• InChIKey: KYUJFFPYYKFASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-4-(4-methoxyphenyl)-3-[4-(propan-2-yl)phenyl]piperazine-2,5-dione
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-3-(4-isopropylphenyl)-4-(4-methoxyphenyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164271722
• PubChem CID: 16406358

CALCULATED PROPERTIES

• Acid pKa: 12.028825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6033125
• LogD (pH = 7.4): 5.6033025
• Log P: 5.6033125
• Molar Refractivity: 130.0499 cm^3
• Polarizability: 50.03956 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds