5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase ID: 323084
• Molecular Formular: C27H34FN3O3
• Molecular Mass: 467.5755632
• Monoisotopic Mass: 467.25842018
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(cc(c2)C)C)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H34FN3O3/c1-19-14-20(2)16-22(15-19)18-30-10-8-23(9-11-30)27(17-21-4-6-24(28)7-5-21)25(32)31(12-13-34-3)26(33)29-27/h4-7,14-16,23H,8-13,17-18H2,1-3H3,(H,29,33)
• InChIKey: QWBUDQZNQAATEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl}-5-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(3,5-dimethylbenzyl)-4-piperidinyl]-5-(4-fluorobenzyl)-3-(2-methoxyethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.890812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.221982
• LogD (pH = 7.4): 2.8277063
• Log P: 4.3143425
• Molar Refractivity: 131.2444 cm^3
• Polarizability: 50.22557 Å^3
• Polar Surface Area: 61.88 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: 3.5
• LOG S: -4.66
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7