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

• ChemBase ID: 625018
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H22N4O4/c22-15-12-18-17(24)21(15)13-16(23)20-8-6-19(7-9-20)10-11-25-14-4-2-1-3-5-14/h1-5H,6-13H2,(H,18,24)
• InChIKey: ZQXIPHUKVOXSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.106545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8519734
• LogD (pH = 7.4): -0.69787455
• Log P: -0.6169824
• Molar Refractivity: 90.2453 cm^3
• Polarizability: 35.01866 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.07
• LOG S: -3.1
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6