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

• ChemBase编号: 478986
• 分子式: C14H14F4N2
• 平均质量: 286.2679728
• 单一同位素质量: 286.10931134
• SMILES: c12c([nH]c3c1cc(cc3)F)CCN(C2)CCC(F)(F)F
• Canonical SMILES: Fc1ccc2c(c1)c1CN(CCC(F)(F)F)CCc1[nH]2
• InChI: InChI=1S/C14H14F4N2/c15-9-1-2-12-10(7-9)11-8-20(5-3-13(11)19-12)6-4-14(16,17)18/h1-2,7,19H,3-6,8H2
• InChIKey: BPZFQPHTTIIEIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.985909
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.044646
• LogD (pH = 7.4): 2.8538437
• Log P: 2.885133
• 摩尔折射率: 69.103 cm^3
• 极化性: 26.169216 Å^3
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.03
• LOG S: -2.87
• 极化表面积: 19.03 Å^2
• 可自由旋转的化学键: 2