5-benzyl-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 684550
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)CC=C(C)C
• Canonical SMILES: CC(=CCN1C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)10-13-23-18(24)20(22-19(23)25,17-8-11-21-12-9-17)14-16-6-4-3-5-7-16/h3-7,10,17,21H,8-9,11-14H2,1-2H3,(H,22,25)
• InChIKey: PPZNYUUAXVRKKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-benzyl-3-(3-methylbut-2-en-1-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-benzyl-3-(3-methylbut-2-en-1-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.68101186
• LogD (pH = 7.4): -0.011075142
• Log P: 2.41981
• Molar Refractivity: 99.113 cm^3
• Polarizability: 38.353863 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.770525
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 3.5
• LOG S: -4.68
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2