5-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione

• ChemBase ID: 465706
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccccc1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H20N4O4/c22-14(7-6-13-15(23)19-17(25)18-13)20-8-10-21(11-9-20)16(24)12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,18,19,23,25)
• InChIKey: VUUVTABRTQUFNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[3-(4-benzoylpiperazin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• Synonyms: 5-[3-(4-benzoyl-1-piperazinyl)-3-oxopropyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.636608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6660406
• LogD (pH = 7.4): -0.6684918
• Log P: -0.66600907
• Molar Refractivity: 88.9378 cm^3
• Polarizability: 33.84225 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: -1.63
• LOG S: -1.63
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 4