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

• ChemBase ID: 520660
• Molecular Formular: C31H38N4O2
• Molecular Mass: 498.65902
• Monoisotopic Mass: 498.29947648
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(N3CCCC3)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C31H38N4O2/c1-2-3-21-35-29(36)31(32-30(35)37,18-15-25-9-5-4-6-10-25)27-16-22-33(23-17-27)24-26-11-13-28(14-12-26)34-19-7-8-20-34/h4-6,9-14,27H,7-8,15-24H2,1H3,(H,32,37)
• InChIKey: UKNCMJSTTUOYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.935923
• Log P: 5.309307
• Molar Refractivity: 149.5537 cm^3
• Polarizability: 56.716545 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 11.651568
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2234762

供应商提供(Chembridge)

• Log P: 4.79
• LOG S: -7.61
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 9
• H Acceptors: 3
• H Donor: 1