5-{3-[(2-methoxyphenyl)methyl]-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl}piperidin-2-one

• ChemBase ID: 859610
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)c1ccc(cc1)C)C1CNC(=O)CC1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1CCC(=O)NC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N4O2/c1-15-7-10-18(11-8-15)26-22(17-9-12-21(27)23-14-17)24-20(25-26)13-16-5-3-4-6-19(16)28-2/h3-8,10-11,17H,9,12-14H2,1-2H3,(H,23,27)
• InChIKey: DTNJIBGDKARWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2-methoxyphenyl)methyl]-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl}piperidin-2-one
• IUPAC Traditional name: 5-{5-[(2-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl}piperidin-2-one
• Synonyms: 5-[3-(2-methoxybenzyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6081505
• LogD (pH = 7.4): 3.608167
• Log P: 3.6081672
• Molar Refractivity: 109.1863 cm^3
• Polarizability: 41.842552 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.11
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5