5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase ID: 430777
• Molecular Formular: C23H24FN3O4S
• Molecular Mass: 457.5177632
• Monoisotopic Mass: 457.14715548
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(sc2)C(=O)C)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C23H24FN3O4S/c1-14(28)19-11-16(13-32-19)20(29)26-9-7-17(8-10-26)23(2)21(30)27(22(31)25-23)12-15-3-5-18(24)6-4-15/h3-6,11,13,17H,7-10,12H2,1-2H3,(H,25,31)
• InChIKey: HNPRCFQLYQBMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• Synonyms: 5-{1-[(5-acetyl-3-thienyl)carbonyl]-4-piperidinyl}-3-(4-fluorobenzyl)-5-methyl-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.441445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3243525
• LogD (pH = 7.4): 2.3239672
• Log P: 2.3243573
• Molar Refractivity: 117.7339 cm^3
• Polarizability: 44.33742 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -6.18
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 5