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

• ChemBase ID: 398834
• Molecular Formular: C28H27FN4O3
• Molecular Mass: 486.5373832
• Monoisotopic Mass: 486.20671896
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(C)cccc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1ccccc1C)c1cccnc1
• InChI: InChI=1S/C28H27FN4O3/c1-19-5-2-3-7-24(19)25(34)32-15-12-21(13-16-32)28(22-6-4-14-30-17-22)26(35)33(27(36)31-28)18-20-8-10-23(29)11-9-20/h2-11,14,17,21H,12-13,15-16,18H2,1H3,(H,31,36)
• InChIKey: ZNCHNVGWKFPXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-5-[1-(2-methylbenzoyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 3-(4-fluorobenzyl)-5-[1-(2-methylbenzoyl)-4-piperidinyl]-5-(3-pyridinyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.219349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.459972
• LogD (pH = 7.4): 3.5158086
• Log P: 3.5172427
• Molar Refractivity: 133.1895 cm^3
• Polarizability: 50.41963 Å^3
• Polar Surface Area: 82.61 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: 2.5
• LOG S: -6.86
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5