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

• ChemBase ID: 376591
• Molecular Formular: C25H28FN3O4
• Molecular Mass: 453.5059232
• Monoisotopic Mass: 453.20638461
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(C(=O)CCc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1F
• InChI: InChI=1S/C25H28FN3O4/c1-33-20-7-4-5-17(15-20)9-10-22(30)29-13-11-19(12-14-29)25(23(31)27-24(32)28-25)16-18-6-2-3-8-21(18)26/h2-8,15,19H,9-14,16H2,1H3,(H2,27,28,31,32)
• InChIKey: QEMNGRKPPFSQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.615827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8290355
• LogD (pH = 7.4): 2.8264644
• Log P: 2.8290684
• Molar Refractivity: 120.6665 cm^3
• Polarizability: 46.40686 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.58
• LOG S: -4.75
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6