3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 368775
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H28N4O4/c1-25(18-9-12-28(13-10-18)22(30)20-8-5-11-26-21(20)33-2)23(31)29(24(32)27-25)19-14-16-6-3-4-7-17(16)15-19/h3-8,11,18-19H,9-10,12-15H2,1-2H3,(H,27,32)
• InChIKey: ZOUHDTLJILORCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione
• Synonyms: 3-(2,3-dihydro-1H-inden-2-yl)-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.079981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3184922
• LogD (pH = 7.4): 2.3184667
• Log P: 2.3185573
• Molar Refractivity: 122.5794 cm^3
• Polarizability: 46.73885 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -6.64
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 3