3-{2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 313725
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(=O)N(c2c(c3ccccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H20N4O4/c26-18-12-22-21(29)25(18)14-19(27)23-10-11-24(20(28)13-23)17-9-5-4-8-16(17)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,29)
• InChIKey: QKSSZYDVKSHNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[4-(2-biphenylyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.86044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14389993
• LogD (pH = 7.4): 0.14388524
• Log P: 0.14390011
• Molar Refractivity: 104.288 cm^3
• Polarizability: 41.220085 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.93
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 4