3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 461062
• Molecular Formular: C21H24FN5O3
• Molecular Mass: 413.4453632
• Monoisotopic Mass: 413.18631787
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2n[nH]c(c2)C)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C21H24FN5O3/c1-13-11-17(25-24-13)18(28)26-9-7-15(8-10-26)21(2)19(29)27(20(30)23-21)12-14-3-5-16(22)6-4-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,23,30)(H,24,25)
• InChIKey: CREDYLOEAVQAIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 3-(4-fluorobenzyl)-5-methyl-5-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.433714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7434138
• LogD (pH = 7.4): 1.7430286
• Log P: 1.7434242
• Molar Refractivity: 108.9063 cm^3
• Polarizability: 40.479626 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.36
• LOG S: -6.33
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4