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

• ChemBase ID: 481629
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(N(C)C)cc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C29H36N4O2/c1-4-5-19-33-27(34)29(30-28(33)35,18-15-23-9-7-6-8-10-23)25-16-20-32(21-17-25)22-24-11-13-26(14-12-24)31(2)3/h6-14,25H,15-22H2,1-3H3,(H,30,35)
• InChIKey: YZRCGWMVYIGPSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.653435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8212795
• LogD (pH = 7.4): 3.5259745
• Log P: 4.9035096
• Molar Refractivity: 142.0127 cm^3
• Polarizability: 53.761818 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.16
• LOG S: -6.91
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 8