2-methyl-4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidine hydrochloride

• ChemBase编号: 62326
• 分子式: C11H15ClF3N3
• 平均质量: 281.7051096
• 单一同位素质量: 281.09065984
• SMILES: C(c1nc(nc(c1)C1CNCCC1)C)(F)(F)F.Cl
• Canonical SMILES: Cc1nc(cc(n1)C(F)(F)F)C1CCCNC1.Cl
• InChI: InChI=1S/C11H14F3N3.ClH/c1-7-16-9(8-3-2-4-15-6-8)5-10(17-7)11(12,13)14;/h5,8,15H,2-4,6H2,1H3;1H
• InChIKey: ROYILWZHVZENPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• IUPAC传统名: 2-methyl-4-(piperidin-3-yl)-6-(trifluoromethyl)pyrimidine hydrochloride
• 别名: 2-Methyl-4-piperidin-3-yl-6-trifluoromethyl-pyrimidine hydrochloride

登记号

• MDL号: MFCD21605917
• PubChem SID: 162028065
• PubChem CID: 71298666

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1139064
• LogD (pH = 7.4): -0.0022712424
• Log P: 2.1830568
• 摩尔折射率: 57.8175 cm^3
• 极化性: 21.383986 Å^3
• 极化表面积: 37.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false