[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine

• ChemBase编号: 279048
• 分子式: C13H18F3N3
• 平均质量: 273.2973296
• 单一同位素质量: 273.14528225
• SMILES: C(c1cc(c(N2CCN(CC2)C)cc1)CN)(F)(F)F
• Canonical SMILES: NCc1cc(ccc1N1CCN(CC1)C)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)12-3-2-11(13(14,15)16)8-10(12)9-17/h2-3,8H,4-7,9,17H2,1H3
• InChIKey: SYPIKCJHMHJEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine
• IUPAC传统名: [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine
• 别名: [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methanamine

登记号

• MDL号: MFCD12652176
• PubChem SID: 164334958
• PubChem CID: 43153619

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1110537
• LogD (pH = 7.4): -0.0675011
• Log P: 1.9320261
• 摩尔折射率: 70.9838 cm^3
• 极化性: 25.854702 Å^3
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.293

产品相关信息

• 纯度: 95%