4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-8-(trifluoromethyl)quinoline

• ChemBase编号: 674329
• 分子式: C19H15F3N2
• 平均质量: 328.3310096
• 单一同位素质量: 328.11873315
• SMILES: c1(C(F)(F)F)c2c(c(c3c4c(CNCC4)ccc3)ccn2)ccc1
• Canonical SMILES: FC(c1cccc2c1nccc2c1cccc2c1CCNC2)(F)F
• InChI: InChI=1S/C19H15F3N2/c20-19(21,22)17-6-2-5-16-15(8-10-24-18(16)17)14-4-1-3-12-11-23-9-7-13(12)14/h1-6,8,10,23H,7,9,11H2
• InChIKey: UVHMGFZSJXAJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-8-(trifluoromethyl)quinoline
• IUPAC传统名: 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-8-(trifluoromethyl)quinoline
• 别名: 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0914068
• LogD (pH = 7.4): 2.246662
• Log P: 4.2542114
• 摩尔折射率: 87.6468 cm^3
• 极化性: 35.00847 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -3.62
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 1