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

• ChemBase ID: 420837
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cn2c(ncc2)CC)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Cn1ccnc1CC
• InChI: InChI=1S/C17H25N5O3/c1-3-13-18-7-10-22(13)11-14(23)21-8-5-12(6-9-21)17(4-2)15(24)19-16(25)20-17/h7,10,12H,3-6,8-9,11H2,1-2H3,(H2,19,20,24,25)
• InChIKey: HFLWFAWNNHAPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.168157
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9477495
• LogD (pH = 7.4): -0.1413067
• Log P: 0.034706775
• Molar Refractivity: 90.987 cm^3
• Polarizability: 35.08887 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.28
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 5