5-[(2-chlorophenyl)methyl]-3-(pentan-3-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase ID: 357594
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCNCC1)C(CC)CC
• Canonical SMILES: CCC(N1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCNCC1)CC
• InChI: InChI=1S/C20H28ClN3O2/c1-3-16(4-2)24-18(25)20(23-19(24)26,15-9-11-22-12-10-15)13-14-7-5-6-8-17(14)21/h5-8,15-16,22H,3-4,9-13H2,1-2H3,(H,23,26)
• InChIKey: JLKFJMQBUBGVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-3-(pentan-3-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-3-(pentan-3-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• Synonyms: 5-(2-chlorobenzyl)-3-(1-ethylpropyl)-5-piperidin-4-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.094481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38023636
• LogD (pH = 7.4): 1.0504146
• Log P: 3.2578225
• Molar Refractivity: 103.015 cm^3
• Polarizability: 40.467865 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.09
• LOG S: -5.45
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6