1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 122294
• 分子式: C18H17FN2O
• 平均质量: 296.3387832
• 单一同位素质量: 296.13249139
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)F)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11/h2-7,10,17,20-21H,8-9H2,1H3
• InChIKey: XQZPTCJTTCSDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-fluorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-fluorophenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

登记号

• PubChem SID: 162216647
• PubChem CID: 4563434

理论计算性质

• Acid pKa: 16.555225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7557424
• LogD (pH = 7.4): 2.4832244
• Log P: 3.359517
• 摩尔折射率: 84.542 cm^3
• 极化性: 33.535374 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