4-[(4-methylpiperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 92950
• 分子式: C13H17N3
• 平均质量: 215.29418
• 单一同位素质量: 215.14224756
• SMILES: N#Cc1ccc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C13H17N3/c1-15-6-8-16(9-7-15)11-13-4-2-12(10-14)3-5-13/h2-5H,6-9,11H2,1H3
• InChIKey: IVSYNRMJMLDSIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile
• 别名: 4-[(4-Methyl-1-piperazinyl)methyl]benzonitrile; 4-(4-Methylpiperazinomethyl)benzonitrile; 4-[(4-methylpiperazin-1-yl)methyl]benzonitrile; 1-(4-Cyanobenzyl)-4-methylpiperazine; 4-[(4-Methylpiperazin-1-yl)methyl]benzonitrile 97%

登记号

• CAS号: 125743-63-7
• MDL号: MFCD08060531
• PubChem SID: 162079648
• PubChem CID: 7537612

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0564255
• LogD (pH = 7.4): 0.7176466
• Log P: 1.6178584
• 摩尔折射率: 66.3724 cm^3
• 极化性: 25.55143 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Off-White Solid
• 熔点: 65-68°C

安全信息

• 保存注意事项: Corrosive/Toxic

产品相关信息

• 纯度: 97%