4-ethyl-3-{[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 423363
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2c(cc(cc2C)C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-24-17(21-22-20(24)26)12-16-6-8-23(9-7-16)19(25)18-14(3)10-13(2)11-15(18)4/h10-11,16H,5-9,12H2,1-4H3,(H,22,26)
• InChIKey: KKYLOFZUXOSKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(mesitylcarbonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3171818
• LogD (pH = 7.4): 3.3168797
• Log P: 3.3171859
• 摩尔折射率: 103.1776 cm^3
• 极化性: 38.492344 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.51
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4