5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase ID: 358395
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H35N3O4/c1-28(2,35)15-12-21-8-10-22(11-9-21)20-32-16-13-24(14-17-32)29(26(33)31(3)27(34)30-29)19-23-6-5-7-25(18-23)36-4/h5-11,18,24,35H,13-14,16-17,19-20H2,1-4H3,(H,30,34)
• InChIKey: NEKKTMGEJJFXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• Synonyms: 5-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-piperidinyl}-5-(3-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.432125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6357322
• LogD (pH = 7.4): 2.3822317
• Log P: 3.532359
• Molar Refractivity: 137.8701 cm^3
• Polarizability: 53.89832 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -6.13
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7