3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 530109
• Molecular Formular: C25H26FN5O3
• Molecular Mass: 463.5040432
• Monoisotopic Mass: 463.20196794
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3[nH]c(nc3cc2)C)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C25H26FN5O3/c1-15-27-20-8-5-17(13-21(20)28-15)22(32)30-11-9-18(10-12-30)25(2)23(33)31(24(34)29-25)14-16-3-6-19(26)7-4-16/h3-8,13,18H,9-12,14H2,1-2H3,(H,27,28)(H,29,34)
• InChIKey: VRVDENCZNCWAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 3-(4-fluorobenzyl)-5-methyl-5-{1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7112665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.686875
• LogD (pH = 7.4): 2.2463427
• Log P: 2.2631514
• Molar Refractivity: 123.7924 cm^3
• Polarizability: 47.889294 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: 2.37
• LOG S: -6.87
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4