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

• ChemBase ID: 326607
• Molecular Formular: C29H31FN4O2
• Molecular Mass: 486.5804432
• Monoisotopic Mass: 486.24310447
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)Cc1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C29H31FN4O2/c1-20-5-6-23(16-21(20)2)18-33-14-11-24(12-15-33)29(25-4-3-13-31-17-25)27(35)34(28(36)32-29)19-22-7-9-26(30)10-8-22/h3-10,13,16-17,24H,11-12,14-15,18-19H2,1-2H3,(H,32,36)
• InChIKey: ASYMQCFZUPZDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.349427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6034783
• LogD (pH = 7.4): 3.338429
• Log P: 4.484895
• Molar Refractivity: 137.9016 cm^3
• Polarizability: 52.688606 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.32
• LOG S: -6.62
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6