5-{3-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase ID: 716958
• Molecular Formular: C16H17ClN4O4
• Molecular Mass: 364.78358
• Monoisotopic Mass: 364.09383272
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O4/c17-10-3-1-2-4-12(10)21-8-7-20(9-14(21)23)13(22)6-5-11-15(24)19-16(25)18-11/h1-4,11H,5-9H2,(H2,18,19,24,25)
• InChIKey: ZJKIDKNQXSQPJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.634262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38535795
• LogD (pH = 7.4): -0.3878225
• Log P: -0.38532642
• Molar Refractivity: 88.2596 cm^3
• Polarizability: 34.161007 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.19
• LOG S: -3.01
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4