5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 393986
• Molecular Formular: C22H28F3N3O2
• Molecular Mass: 423.4718296
• Monoisotopic Mass: 423.21336181
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(C(F)(F)F)cccc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O2/c1-4-21(19(29)28(13-15(2)3)20(30)26-21)17-9-11-27(12-10-17)14-16-7-5-6-8-18(16)22(23,24)25/h5-8,17H,2,4,9-14H2,1,3H3,(H,26,30)
• InChIKey: JMIPRCHZDNNLKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-{1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.99966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.612401
• LogD (pH = 7.4): 3.3660548
• Log P: 4.0050397
• Molar Refractivity: 109.2255 cm^3
• Polarizability: 41.221645 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.2
• LOG S: -4.77
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5