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

• ChemBase ID: 421191
• Molecular Formular: C23H30F2N4O4
• Molecular Mass: 464.5055064
• Monoisotopic Mass: 464.2235119
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(c(cc2)F)F)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H30F2N4O4/c1-23(21(31)29(22(32)26-23)9-8-27-10-12-33-13-11-27)17-4-6-28(7-5-17)20(30)15-16-2-3-18(24)19(25)14-16/h2-3,14,17H,4-13,15H2,1H3,(H,26,32)
• InChIKey: XTYRESQHJARLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.364548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35571742
• LogD (pH = 7.4): 1.0310949
• Log P: 1.0523667
• Molar Refractivity: 117.19 cm^3
• Polarizability: 44.77915 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -3.76
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6