5-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 383876
• Molecular Formular: C21H29FN4O2
• Molecular Mass: 388.4789632
• Monoisotopic Mass: 388.22745441
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C21H29FN4O2/c1-25-12-8-18(9-13-25)26-19(27)21(24-20(26)28,16-6-10-23-11-7-16)14-15-2-4-17(22)5-3-15/h2-5,16,18,23H,6-14H2,1H3,(H,24,28)
• InChIKey: CIBWJKJYIGHMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(4-fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-(4-fluorobenzyl)-3-(1-methylpiperidin-4-yl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.087913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5377097
• LogD (pH = 7.4): -2.0937495
• Log P: 1.0012698
• Molar Refractivity: 105.6623 cm^3
• Polarizability: 40.90931 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.91
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4