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

• ChemBase ID: 455502
• Molecular Formular: C25H35N3O3
• Molecular Mass: 425.5637
• Monoisotopic Mass: 425.267842
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C25H35N3O3/c1-18(2)9-14-25(22(29)26-23(30)27-25)21-11-15-28(16-12-21)17-20-7-5-19(6-8-20)10-13-24(3,4)31/h5-8,18,21,31H,9,11-12,14-17H2,1-4H3,(H2,26,27,29,30)
• InChIKey: WNZBLRANGOSKNR-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-methylbutyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-piperidinyl}-5-(3-methylbutyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197224
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.62109345
• LogD (pH = 7.4): 2.369008
• Log P: 3.3603766
• Molar Refractivity: 120.1658 cm^3
• Polarizability: 47.31178 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.69
• LOG S: -5.43
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7