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

• ChemBase ID: 327207
• Molecular Formular: C30H32N4O3
• Molecular Mass: 496.60008
• Monoisotopic Mass: 496.2474409
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(=O)[nH]c3c(c2)cccc3)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C30H32N4O3/c1-2-3-17-34-28(36)30(32-29(34)37,16-13-22-9-5-4-6-10-22)25-14-18-33(19-15-25)21-24-20-23-11-7-8-12-26(23)31-27(24)35/h4-12,20,25H,13-19,21H2,1H3,(H,31,35)(H,32,37)
• InChIKey: FCVLXVRSPXRSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-{1-[(2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-{1-[(2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4-piperidinyl}-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.387644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4604855
• LogD (pH = 7.4): 3.2181728
• Log P: 4.3014917
• Molar Refractivity: 146.1212 cm^3
• Polarizability: 54.757935 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.67
• LOG S: -6.49
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8