8-(trifluoromethoxy)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase编号: 123184
• 分子式: C12H11F3N2O
• 平均质量: 256.2237496
• 单一同位素质量: 256.08234764
• SMILES: c12c([nH]c3c1cc(OC(F)(F)F)cc3)CCNC2
• Canonical SMILES: FC(Oc1ccc2c(c1)c1CNCCc1[nH]2)(F)F
• InChI: InChI=1S/C12H11F3N2O/c13-12(14,15)18-7-1-2-10-8(5-7)9-6-16-4-3-11(9)17-10/h1-2,5,16-17H,3-4,6H2
• InChIKey: YMIMDJBSJBNETN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(trifluoromethoxy)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC传统名: 8-(trifluoromethoxy)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• 别名: 8-(trifluoromethoxy)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

登记号

• PubChem SID: 162217537
• PubChem CID: 24278986

理论计算性质

• Acid pKa: 16.037485
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.36450496
• LogD (pH = 7.4): 0.80533975
• Log P: 2.7926564
• 摩尔折射率: 56.7603 cm^3
• 极化性: 23.484476 Å^3
• 极化表面积: 37.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true