4-{4-[2-(2-ethylphenoxy)ethyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 710319
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CN(CC1)CCOc1c(CC)cccc1)c1ccc(C#N)cc1
• Canonical SMILES: CCc1ccccc1OCCN1CCN(C(=O)C1)c1ccc(cc1)C#N
• InChI: InChI=1S/C21H23N3O2/c1-2-18-5-3-4-6-20(18)26-14-13-23-11-12-24(21(25)16-23)19-9-7-17(15-22)8-10-19/h3-10H,2,11-14,16H2,1H3
• InChIKey: ZGOFJSQSTQCOCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.537886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7949967
• LogD (pH = 7.4): 3.2430112
• Log P: 3.2531316
• 摩尔折射率: 101.4129 cm^3
• 极化性: 39.07993 Å^3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.3
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 6