5-{1-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 337361
• Molecular Formular: C24H24F2N4O3
• Molecular Mass: 454.4691664
• Monoisotopic Mass: 454.18164709
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2cc(cc(c2)F)F)CC1)C)Cc1ccncc1
• Canonical SMILES: Fc1cc(/C=C/C(=O)N2CCC(CC2)C2(C)NC(=O)N(C2=O)Cc2ccncc2)cc(c1)F
• InChI: InChI=1S/C24H24F2N4O3/c1-24(22(32)30(23(33)28-24)15-16-4-8-27-9-5-16)18-6-10-29(11-7-18)21(31)3-2-17-12-19(25)14-20(26)13-17/h2-5,8-9,12-14,18H,6-7,10-11,15H2,1H3,(H,28,33)/b3-2+
• InChIKey: ZSUFNUUQQLSDPX-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2E)-3-(3,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2E)-3-(3,5-difluorophenyl)-2-propenoyl]-4-piperidinyl}-5-methyl-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.143434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1746764
• LogD (pH = 7.4): 2.2824209
• Log P: 2.2841156
• Molar Refractivity: 118.2464 cm^3
• Polarizability: 44.381115 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: 2.1
• LOG S: -6.54
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5