1,2,4-trifluoro-9-methyl-3-(4-methylpiperazin-1-yl)acridine

• ChemBase编号: 57452
• 分子式: C19H18F3N3
• 平均质量: 345.3615296
• 单一同位素质量: 345.14528225
• SMILES: c1ccc2c(c1)c(c1c(n2)c(c(c(c1F)F)N1CCN(CC1)C)F)C
• Canonical SMILES: CN1CCN(CC1)c1c(F)c(F)c2c(c1F)nc1c(c2C)cccc1
• InChI: InChI=1S/C19H18F3N3/c1-11-12-5-3-4-6-13(12)23-18-14(11)15(20)16(21)19(17(18)22)25-9-7-24(2)8-10-25/h3-6H,7-10H2,1-2H3
• InChIKey: HUWSKUKVSSSWGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,4-trifluoro-9-methyl-3-(4-methylpiperazin-1-yl)acridine
• IUPAC传统名: 1,2,4-trifluoro-9-methyl-3-(4-methylpiperazin-1-yl)acridine
• 别名: 1,2,4-Trifluoro-9-methyl-3-(4-methylpiperazin-1-yl)acridine

登记号

• MDL号: MFCD05987235
• PubChem SID: 162062215
• PubChem CID: 2950245

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3822725
• LogD (pH = 7.4): 4.3587365
• Log P: 4.4029183
• 摩尔折射率: 92.2266 cm^3
• 极化性: 36.311077 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 1
• 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