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

• ChemBase编号: 859610
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-methoxyphenyl)methyl]-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl}piperidin-2-one
• IUPAC传统名: 5-{5-[(2-methoxyphenyl)methyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl}piperidin-2-one
• 别名: 5-[3-(2-methoxybenzyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 14.110111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6081505
• LogD (pH = 7.4): 3.608167
• Log P: 3.6081672
• 摩尔折射率: 109.1863 cm^3
• 极化性: 41.842552 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.11
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5