3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine

• ChemBase编号: 22088
• 分子式: C11H14F3N3
• 平均质量: 245.2441696
• 单一同位素质量: 245.11398212
• SMILES: c1c(cnc(c1)N1CCNC(C1)C)C(F)(F)F
• Canonical SMILES: CC1NCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3/c1-8-7-17(5-4-15-8)10-3-2-9(6-16-10)11(12,13)14/h2-3,6,8,15H,4-5,7H2,1H3
• InChIKey: QJUQPDWOTZCCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• IUPAC传统名: 3-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]piperazine
• 别名: 3-Methyl-1-[5-(Trifluoromethyl)pyridin-2-yl]-piperazine

登记号

• MDL号: MFCD08692465
• PubChem SID: 160985395
• PubChem CID: 44717672

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.789307
• LogD (pH = 7.4): 0.73592174
• Log P: 2.21657
• 摩尔折射率: 59.7911 cm^3
• 极化性: 21.691387 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false