3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 373183
• Molecular Formular: C24H32FN3O2
• Molecular Mass: 413.5281832
• Monoisotopic Mass: 413.2478555
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)CCC(C)C)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)CCC(C)C
• InChI: InChI=1S/C24H32FN3O2/c1-4-5-12-28-22(29)24(26-23(28)30,17-19-7-6-8-21(25)16-19)20-10-14-27(15-11-20)13-9-18(2)3/h6-8,16,18,20H,9-15,17H2,1-3H3,(H,26,30)
• InChIKey: SBUDITGRJQPAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-[1-(3-methylbutyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.98022956
• LogD (pH = 7.4): 2.2168682
• Log P: 4.193943
• Molar Refractivity: 117.0091 cm^3
• Polarizability: 44.523113 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.64
• LOG S: -5.38
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7