4-methyl-1-(3-methylpyridin-2-yl)-2-phenylpiperazine

• ChemBase编号: 173966
• 分子式: C17H21N3
• 平均质量: 267.36874
• 单一同位素质量: 267.17354769
• SMILES: c1c(c(ncc1)N1CCN(CC1c1ccccc1)C)C
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)c1ncccc1C
• InChI: InChI=1S/C17H21N3/c1-14-7-6-10-18-17(14)20-12-11-19(2)13-16(20)15-8-4-3-5-9-15/h3-10,16H,11-13H2,1-2H3
• InChIKey: JNMXDZGUVXJVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(3-methylpyridin-2-yl)-2-phenylpiperazine
• IUPAC传统名: 4-methyl-1-(3-methylpyridin-2-yl)-2-phenylpiperazine
• 别名: 2(RS)-4-Methyl-1-(3-methylpyridin-2-yl)-2-phenylpiperazine; 4-Methyl-1-(3-methyl-2-pyridinyl)-2-phenylpiperazine

登记号

• CAS号: 191546-94-8
• PubChem SID: 164229876
• PubChem CID: 59050446

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0475855
• LogD (pH = 7.4): 3.0836844
• Log P: 3.602856
• 摩尔折射率: 84.0173 cm^3
• 极化性: 31.968378 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M320720

4-Methyl-1-(3-methyl-2-pyridinyl)-2-phenylpiperazine is an impurity of Mirtazapine (M365000). Mirtazapine impurity E.

参考文献

• De Boer, T., et al.: Neuropharmacology, 27, 399 (1988)
• Wynia, G., et al.: J. Chromatography, A 773, 339 (1988)