3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 333388
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C28H30N4O4/c1-28(26(34)32(27(35)30-28)17-11-19-5-8-23(36-2)9-6-19)22-12-15-31(16-13-22)25(33)21-7-10-24-20(18-21)4-3-14-29-24/h3-10,14,18,22H,11-13,15-17H2,1-2H3,(H,30,35)
• InChIKey: NHLZCWFWASEPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(6-quinolinylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3533325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9864967
• LogD (pH = 7.4): 2.9995534
• Log P: 2.999771
• Molar Refractivity: 135.3643 cm^3
• Polarizability: 53.10084 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.5
• LOG S: -6.87
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 5