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

• ChemBase编号: 187413
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: c12c([nH]c3c1cccc3)C(NC(C2)C(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)C1NC(CCc2ccccc2)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O2/c23-20(24)18-12-15-14-8-4-5-9-16(14)22-19(15)17(21-18)11-10-13-6-2-1-3-7-13/h1-9,17-18,21-22H,10-12H2,(H,23,24)
• InChIKey: UKEVAKNXUXYFDV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243323
• PubChem CID: 3586211

理论计算性质

• Acid pKa: 2.0662878
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3279095
• LogD (pH = 7.4): 1.3228798
• Log P: 1.327857
• 摩尔折射率: 93.0483 cm^3
• 极化性: 37.433735 Å^3
• 极化表面积: 65.12 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

• 分类: Derivatives & analogs of Natural Compounds