3-[(4-methylphenyl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 554848
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCNCC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCNCC1)c1ccccn1
• InChI: InChI=1S/C21H24N4O2/c1-15-5-7-16(8-6-15)14-25-19(26)21(24-20(25)27,17-9-12-22-13-10-17)18-4-2-3-11-23-18/h2-8,11,17,22H,9-10,12-14H2,1H3,(H,24,27)
• InChIKey: YRVXCUYGPUFHHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[(4-methylphenyl)methyl]-5-(piperidin-4-yl)-5-(pyridin-2-yl)imidazolidine-2,4-dione
• Synonyms: 3-(4-methylbenzyl)-5-piperidin-4-yl-5-pyridin-2-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.905558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9310847
• LogD (pH = 7.4): -0.25364888
• Log P: 1.8874991
• Molar Refractivity: 102.3647 cm^3
• Polarizability: 39.840874 Å^3
• Polar Surface Area: 74.33 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: 2.71
• LOG S: -4.17
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4