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

• ChemBase ID: 320485
• Molecular Formular: C26H26FN5O4
• Molecular Mass: 491.5141432
• Monoisotopic Mass: 491.19688256
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2noc(c2)CC)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)Cc1ccc(cc1)F)c1cccnc1
• InChI: InChI=1S/C26H26FN5O4/c1-2-21-14-22(30-36-21)23(33)31-12-9-18(10-13-31)26(19-4-3-11-28-15-19)24(34)32(25(35)29-26)16-17-5-7-20(27)8-6-17/h3-8,11,14-15,18H,2,9-10,12-13,16H2,1H3,(H,29,35)
• InChIKey: XQBUUUFGEPCGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4190123
• LogD (pH = 7.4): 2.4735918
• Log P: 2.4763007
• Molar Refractivity: 128.892 cm^3
• Polarizability: 48.344494 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.29
• LOG S: -6.36
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 5