3-(2,2-difluoroethyl)-5-[(3-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 782788
• Molecular Formular: C17H20F3N3O2
• Molecular Mass: 355.3548096
• Monoisotopic Mass: 355.15076156
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCNCC1)CC(F)F
• Canonical SMILES: FC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCNCC1)F
• InChI: InChI=1S/C17H20F3N3O2/c18-13-3-1-2-11(8-13)9-17(12-4-6-21-7-5-12)15(24)23(10-14(19)20)16(25)22-17/h1-3,8,12,14,21H,4-7,9-10H2,(H,22,25)
• InChIKey: VSHVXNNLORMKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-difluoroethyl)-5-[(3-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2,2-difluoroethyl)-5-[(3-fluorophenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 3-(2,2-difluoroethyl)-5-(3-fluorobenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.956046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4314582
• LogD (pH = 7.4): -0.74299455
• Log P: 0.5595543
• Molar Refractivity: 84.7716 cm^3
• Polarizability: 32.345448 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.62
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4