5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 453553
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(CC1)C/C=C/c1ccccc1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H31N3O3/c1-28-24(30)26(27-25(28)31,19-21-10-6-12-23(18-21)32-2)22-13-16-29(17-14-22)15-7-11-20-8-4-3-5-9-20/h3-12,18,22H,13-17,19H2,1-2H3,(H,27,31)/b11-7+
• InChIKey: KACBTXFKXCQERA-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(3-methoxyphenyl)methyl]-3-methyl-5-{1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(3-methoxybenzyl)-3-methyl-5-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.444427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.000604
• LogD (pH = 7.4): 2.7709086
• Log P: 3.7386286
• Molar Refractivity: 126.6839 cm^3
• Polarizability: 48.70004 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.57
• LOG S: -5.09
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6