5-(2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione

• ChemBase ID: 704151
• Molecular Formular: C18H21FN4O4
• Molecular Mass: 376.3821432
• Monoisotopic Mass: 376.15468339
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)CC1C(=O)N(C(=O)N1C)C
• InChI: InChI=1S/C18H21FN4O4/c1-20-14(17(26)21(2)18(20)27)9-15(24)23-8-7-22(16(25)11-23)10-12-3-5-13(19)6-4-12/h3-6,14H,7-11H2,1-2H3
• InChIKey: IQHBOSNXWOZQQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• Synonyms: 5-{2-[4-(4-fluorobenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167626
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.62146354
• LogD (pH = 7.4): -0.6214636
• Log P: -0.62146354
• Molar Refractivity: 93.5446 cm^3
• Polarizability: 35.63201 Å^3
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.07
• LOG S: -2.34
• Polar Surface Area: 81.24 Å^2
• Rotatable Bonds: 4