5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 632730
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(Cc2c(ccc(c2)C)O)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1cc(C)ccc1O)c1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-14-4-5-18(26)15(11-14)13-25-9-6-16(7-10-25)21(17-3-2-8-22-12-17)19(27)23-20(28)24-21/h2-5,8,11-12,16,26H,6-7,9-10,13H2,1H3,(H2,23,24,27,28)
• InChIKey: WGMWSOVKRMSJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2-hydroxy-5-methylbenzyl)piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.51846
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5400759
• LogD (pH = 7.4): -0.0116310995
• Log P: 0.88515615
• Molar Refractivity: 105.1156 cm^3
• Polarizability: 40.45296 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.34
• LOG S: -2.54
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4