5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase ID: 333728
• Molecular Formular: C17H26ClN5O2
• Molecular Mass: 367.87364
• Monoisotopic Mass: 367.17750278
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C17H26ClN5O2/c1-3-4-5-13-19-12(14(18)20-13)10-23-8-6-11(7-9-23)17(2)15(24)21-16(25)22-17/h11H,3-10H2,1-2H3,(H,19,20)(H2,21,22,24,25)
• InChIKey: GXOCLZYAJBWCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• Synonyms: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749013
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15450485
• LogD (pH = 7.4): 1.315058
• Log P: 1.4011768
• Molar Refractivity: 95.8945 cm^3
• Polarizability: 37.293896 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -3.44
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6