1-[4-(trifluoromethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 186620
• 分子式: C19H15F3N2O3
• 平均质量: 376.3292096
• 单一同位素质量: 376.10347701
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1ccc(OC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1NC(c2ccc(cc2)OC(F)(F)F)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C19H15F3N2O3/c20-19(21,22)27-11-7-5-10(6-8-11)16-17-13(9-15(24-16)18(25)26)12-3-1-2-4-14(12)23-17/h1-8,15-16,23-24H,9H2,(H,25,26)
• InChIKey: BSLISAZEHOCJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(trifluoromethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: 1-[4-(trifluoromethoxy)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

登记号

• PubChem SID: 164242530
• PubChem CID: 3806433

理论计算性质

• Acid pKa: 1.5739719
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0294309
• LogD (pH = 7.4): 1.9810581
• Log P: 2.02979
• 摩尔折射率: 86.7626 cm^3
• 极化性: 35.502163 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds