5-ethyl-5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 718031
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CCn2c(ncc2)CC)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C18H27N5O3/c1-3-14-19-8-12-22(14)11-7-15(24)23-9-5-13(6-10-23)18(4-2)16(25)20-17(26)21-18/h8,12-13H,3-7,9-11H2,1-2H3,(H2,20,21,25,26)
• InChIKey: UZIBYKGVHZRNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-{1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.179148
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.72224474
• LogD (pH = 7.4): 0.07405686
• Log P: 0.27171952
• Molar Refractivity: 95.6864 cm^3
• Polarizability: 36.92014 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -2.22
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6