5-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase ID: 347193
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(c3occc3)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C28H31N3O4/c1-30-26(32)28(29-27(30)33,18-21-5-3-6-24(17-21)34-2)23-12-14-31(15-13-23)19-20-8-10-22(11-9-20)25-7-4-16-35-25/h3-11,16-17,23H,12-15,18-19H2,1-2H3,(H,29,33)
• InChIKey: ZVKBDGGNIRDGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• Synonyms: 5-{1-[4-(2-furyl)benzyl]-4-piperidinyl}-5-(3-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.501871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78844154
• LogD (pH = 7.4): 2.4838076
• Log P: 3.836185
• Molar Refractivity: 133.8924 cm^3
• Polarizability: 52.996117 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.43
• LOG S: -5.51
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 6