5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase ID: 321274
• Molecular Formular: C26H35N5O3
• Molecular Mass: 465.5878
• Monoisotopic Mass: 465.27399001
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c(nc2C)cccc3)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C26H35N5O3/c1-3-12-26(24(32)31(25(33)29-26)16-20-7-6-15-34-20)19-10-13-30(14-11-19)17-23-18(2)27-21-8-4-5-9-22(21)28-23/h4-5,8-9,19-20H,3,6-7,10-17H2,1-2H3,(H,29,33)
• InChIKey: CSNMFHWAYMQVTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• Synonyms: 5-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516091
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.44867894
• LogD (pH = 7.4): 2.1296942
• Log P: 2.5544124
• Molar Refractivity: 128.1245 cm^3
• Polarizability: 51.570953 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -5.0
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5