5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)imidazolidine-2,4-dione

• ChemBase ID: 566158
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N4O3/c24-17(9-8-16-18(25)21-19(26)20-16)23-13-11-22(12-14-23)10-4-7-15-5-2-1-3-6-15/h1-7,16H,8-14H2,(H2,20,21,25,26)/b7-4+
• InChIKey: VKCLOIMMLWAAGP-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-oxo-3-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-oxo-3-{4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}propyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51928467
• LogD (pH = 7.4): 0.52457076
• Log P: 0.58731097
• Molar Refractivity: 98.9273 cm^3
• Polarizability: 37.808384 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.22
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6