2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 165134
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: C1CN(CC(N1c1ncccc1C#N)c1ccccc1)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1c1ccccc1)C
• InChI: InChI=1S/C17H18N4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-11,13H2,1H3
• InChIKey: DHUHYBBSQWQGSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-(4-Methyl-2-phenylpiperazin-1-yl)-3-cyanopyridine; 2-(4-Methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile; 1-(3-Cyano-2-pyridyl)-4-methyl-2-phenylpiperazine

登记号

• CAS号: 61337-88-0
• PubChem SID: 162259267
• PubChem CID: 9864066

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0488206
• LogD (pH = 7.4): 2.6436133
• Log P: 2.9455307
• 摩尔折射率: 84.6977 cm^3
• 极化性: 32.01385 Å^3
• 极化表面积: 43.16 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: Dichloromethane; Ethyl Lactate; Methanol
• 外观: Dark Brown Oil

详细说明

Toronto Research Chemicals - C982165

Used in the preparation of Mirtazapine (M365000) impurities.