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

• ChemBase ID: 819795
• Molecular Formular: C27H32F2N4O3
• Molecular Mass: 498.5647864
• Monoisotopic Mass: 498.24424734
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)Cc2ccc(F)cc2)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H32F2N4O3/c1-31(2)14-15-33-25(35)27(30-26(33)36,18-20-4-3-5-23(29)16-20)21-10-12-32(13-11-21)24(34)17-19-6-8-22(28)9-7-19/h3-9,16,21H,10-15,17-18H2,1-2H3,(H,30,36)
• InChIKey: DHYQTHBQFWAMRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.865831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.033392593
• LogD (pH = 7.4): 1.7803913
• Log P: 2.9271936
• Molar Refractivity: 132.7345 cm^3
• Polarizability: 50.61083 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: 3.4
• LOG S: -4.98
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7