3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 765502
• Molecular Formular: C28H33FN4O3
• Molecular Mass: 492.5850232
• Monoisotopic Mass: 492.25366916
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C28H33FN4O3/c1-31(2)17-18-33-26(35)28(30-27(33)36,20-22-9-6-10-24(29)19-22)23-13-15-32(16-14-23)25(34)12-11-21-7-4-3-5-8-21/h3-12,19,23H,13-18,20H2,1-2H3,(H,30,36)/b12-11+
• InChIKey: BGNXYHAAECGBPL-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-[2-(dimethylamino)ethyl]-5-(3-fluorobenzyl)-5-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.909658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4157815
• LogD (pH = 7.4): 2.1627991
• Log P: 3.309584
• Molar Refractivity: 138.2124 cm^3
• Polarizability: 52.57352 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -5.63
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7