1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 121684
• 分子式: C17H18FNO2
• 平均质量: 287.3287232
• 单一同位素质量: 287.13215704
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccc(cc1)F
• InChI: InChI=1S/C17H18FNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
• InChIKey: KWBPKDVQTDDUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• 别名: 1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

登记号

• PubChem SID: 162216037
• PubChem CID: 606145

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50036055
• LogD (pH = 7.4): 2.2140634
• Log P: 3.1830828
• 摩尔折射率: 80.0412 cm^3
• 极化性: 30.84369 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true