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

• ChemBase ID: 478694
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(F)cccc1)C1CCNCC1)CCC(OC)(C)C
• Canonical SMILES: COC(CCN1C(=O)NC(C1=O)(Cc1ccccc1F)C1CCNCC1)(C)C
• InChI: InChI=1S/C21H30FN3O3/c1-20(2,28-3)10-13-25-18(26)21(24-19(25)27,16-8-11-23-12-9-16)14-15-6-4-5-7-17(15)22/h4-7,16,23H,8-14H2,1-3H3,(H,24,27)
• InChIKey: PETXIOUEWBVCPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.092205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1893989
• LogD (pH = 7.4): -0.51922834
• Log P: 1.6887741
• Molar Refractivity: 105.1771 cm^3
• Polarizability: 40.81708 Å^3
• Polar Surface Area: 70.67 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: 2.53
• LOG S: -4.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7