3-(but-2-yn-1-yl)-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 487851
• Molecular Formular: C28H33N3O2
• Molecular Mass: 443.58052
• Monoisotopic Mass: 443.25727731
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(C)cccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H33N3O2/c1-3-4-18-31-26(32)28(29-27(31)33,17-14-23-11-6-5-7-12-23)25-15-19-30(20-16-25)21-24-13-9-8-10-22(24)2/h5-13,25H,14-21H2,1-2H3,(H,29,33)
• InChIKey: HRMABPVRKJAAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-[1-(2-methylbenzyl)-4-piperidinyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.683326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1105154
• LogD (pH = 7.4): 3.7062428
• Log P: 5.3088875
• Molar Refractivity: 132.6253 cm^3
• Polarizability: 50.707924 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -6.35
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8