5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 350200
• Molecular Formular: C22H22F2N4O3
• Molecular Mass: 428.4318864
• Monoisotopic Mass: 428.16599702
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(F)ccc2)F)CC1)C)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(C)C1CCN(CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H22F2N4O3/c1-22(20(30)28(21(31)26-22)13-14-5-9-25-10-6-14)15-7-11-27(12-8-15)19(29)16-3-2-4-17(23)18(16)24/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,26,31)
• InChIKey: GJQIFARGOXESMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2,3-difluorobenzoyl)-4-piperidinyl]-5-methyl-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.254604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6694119
• LogD (pH = 7.4): 1.7766397
• Log P: 1.778858
• Molar Refractivity: 108.5007 cm^3
• Polarizability: 40.70388 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -6.0
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4