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

• ChemBase ID: 215858
• Molecular Formular: C28H30N2O5
• Molecular Mass: 474.5482
• Monoisotopic Mass: 474.21547207
• SMILES: N1(C(=O)C(N(C(=O)C1)c1ccc(cc1)OC)c1ccc(cc1)C(C)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(C(=O)C1c1ccc(cc1)C(C)C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C28H30N2O5/c1-18(2)19-6-8-20(9-7-19)27-28(32)29(24-16-23(34-4)14-15-25(24)35-5)17-26(31)30(27)21-10-12-22(33-3)13-11-21/h6-16,18,27H,17H2,1-5H3
• InChIKey: JKEMJZAHSDTKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271768
• PubChem CID: 16406387

CALCULATED PROPERTIES

• Acid pKa: 12.025806
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.261127
• LogD (pH = 7.4): 4.261117
• Log P: 4.2611275
• Molar Refractivity: 132.8939 cm^3
• Polarizability: 51.539467 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds