5-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 395288
• Molecular Formular: C26H28FN5O2
• Molecular Mass: 461.5312232
• Monoisotopic Mass: 461.22270338
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C26H28FN5O2/c27-22-8-6-19(7-9-22)23-20(16-28-31-23)17-32-14-11-21(12-15-32)26(24(33)29-25(34)30-26)13-10-18-4-2-1-3-5-18/h1-9,16,21H,10-15,17H2,(H,28,31)(H2,29,30,33,34)
• InChIKey: QBHCXFQIYACLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.192865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0633184
• LogD (pH = 7.4): 2.80243
• Log P: 3.826176
• Molar Refractivity: 128.2744 cm^3
• Polarizability: 50.065376 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.22
• LOG S: -4.88
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7