5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 396421
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3c(ccc2)cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N3O2/c1-4-25(23(29)28(16-18(2)3)24(30)26-25)21-12-14-27(15-13-21)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-11,21H,2,4,12-17H2,1,3H3,(H,26,30)
• InChIKey: OUIFZWNZDGLVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(1-naphthylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.803815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7900713
• LogD (pH = 7.4): 2.2160575
• Log P: 4.116668
• Molar Refractivity: 119.702 cm^3
• Polarizability: 47.730896 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -4.63
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5