5-benzyl-5-{1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 624310
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(=O)c3c(oc2)cccc3)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C25H25N3O4/c29-22-18(16-32-21-9-5-4-8-20(21)22)15-28-12-10-19(11-13-28)25(23(30)26-24(31)27-25)14-17-6-2-1-3-7-17/h1-9,16,19H,10-15H2,(H2,26,27,30,31)
• InChIKey: POYVOUODSBJOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-5-{1-[(4-oxo-4H-chromen-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-5-{1-[(4-oxochromen-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-benzyl-5-{1-[(4-oxo-4H-chromen-3-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.158354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91470003
• LogD (pH = 7.4): 2.417648
• Log P: 2.6410718
• Molar Refractivity: 119.5514 cm^3
• Polarizability: 46.11009 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -3.71
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 5