2-{4-[2-(2-methylphenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 372374
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)CN(C(=O)COc2c(C)cccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)COc1ccccc1C
• InChI: InChI=1S/C20H19N3O3/c1-15-6-2-5-9-18(15)26-14-20(25)22-10-11-23(19(24)13-22)17-8-4-3-7-16(17)12-21/h2-9H,10-11,13-14H2,1H3
• InChIKey: OCSWYDAWOZIAOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methylphenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[2-(2-methylphenoxy)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[(2-methylphenoxy)acetyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.242638
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9083112
• LogD (pH = 7.4): 1.9083112
• Log P: 1.9083112
• 摩尔折射率: 96.493 cm^3
• 极化性: 36.928234 Å^3
• 极化表面积: 73.64 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.72
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4