2-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 831980
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)CN(C(=O)COc2c(nc(cc2)C)CC)CC1)c1c(C#N)cccc1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCN(C(=O)C1)c1ccccc1C#N
• InChI: InChI=1S/C21H22N4O3/c1-3-17-19(9-8-15(2)23-17)28-14-21(27)24-10-11-25(20(26)13-24)18-7-5-4-6-16(18)12-22/h4-9H,3,10-11,13-14H2,1-2H3
• InChIKey: VTSWKFQROMUYIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 2-(4-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]acetyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 15.242491
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52554387
• LogD (pH = 7.4): 1.1231154
• Log P: 1.1404936
• 摩尔折射率: 103.1048 cm^3
• 极化性: 39.646343 Å^3
• 极化表面积: 86.53 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.88
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 5