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

• ChemBase ID: 358882
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2nc3c(nc2C)cccc3)CC1)C)Cc1cscc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cscc1)(C)C1CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C24H27N5O2S/c1-16-21(26-20-6-4-3-5-19(20)25-16)14-28-10-7-18(8-11-28)24(2)22(30)29(23(31)27-24)13-17-9-12-32-15-17/h3-6,9,12,15,18H,7-8,10-11,13-14H2,1-2H3,(H,27,31)
• InChIKey: JIQDRZLRQZCPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-methyl-5-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-4-yl}-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-methyl-5-{1-[(3-methyl-2-quinoxalinyl)methyl]-4-piperidinyl}-3-(3-thienylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.378439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.53786045
• LogD (pH = 7.4): 2.2289464
• Log P: 2.6736474
• Molar Refractivity: 122.4632 cm^3
• Polarizability: 48.798748 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -5.44
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5