5-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 392961
• Molecular Formular: C17H22FN3O3
• Molecular Mass: 335.3732832
• Monoisotopic Mass: 335.1645198
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCNCC1)CCO
• Canonical SMILES: OCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCNCC1
• InChI: InChI=1S/C17H22FN3O3/c18-14-3-1-2-12(10-14)11-17(13-4-6-19-7-5-13)15(23)21(8-9-22)16(24)20-17/h1-3,10,13,19,22H,4-9,11H2,(H,20,24)
• InChIKey: JPVMMYXHBVGUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(3-fluorophenyl)methyl]-3-(2-hydroxyethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-(3-fluorobenzyl)-3-(2-hydroxyethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.910975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5896153
• LogD (pH = 7.4): -1.919206
• Log P: 0.22033578
• Molar Refractivity: 86.5035 cm^3
• Polarizability: 33.41893 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.98
• LOG S: -2.48
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 5