5-ethyl-5-[1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 575251
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2[nH]c(cc2)c2ccccc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c1-2-21(19(27)23-20(28)24-21)15-10-12-25(13-11-15)18(26)17-9-8-16(22-17)14-6-4-3-5-7-14/h3-9,15,22H,2,10-13H2,1H3,(H2,23,24,27,28)
• InChIKey: IBSILFYEJPHPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-[1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-[1-(5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-{1-[(5-phenyl-1H-pyrrol-2-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.179743
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8526025
• LogD (pH = 7.4): 1.8518995
• Log P: 1.8526114
• Molar Refractivity: 104.8895 cm^3
• Polarizability: 41.185604 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.73
• LOG S: -2.6
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4