2-methyl-4-[3-(pyridin-2-yl)azetidin-1-yl]-6-(trifluoromethyl)quinoline

• ChemBase编号: 585267
• 分子式: C19H16F3N3
• 平均质量: 343.3456496
• 单一同位素质量: 343.12963219
• SMILES: N1(c2c3c(nc(c2)C)ccc(C(F)(F)F)c3)CC(C1)c1ncccc1
• Canonical SMILES: Cc1cc(N2CC(C2)c2ccccn2)c2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3/c1-12-8-18(25-10-13(11-25)16-4-2-3-7-23-16)15-9-14(19(20,21)22)5-6-17(15)24-12/h2-9,13H,10-11H2,1H3
• InChIKey: HRZFQIXHPJMJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(pyridin-2-yl)azetidin-1-yl]-6-(trifluoromethyl)quinoline
• IUPAC传统名: 2-methyl-4-[3-(pyridin-2-yl)azetidin-1-yl]-6-(trifluoromethyl)quinoline
• 别名: 2-methyl-4-[3-(2-pyridinyl)-1-azetidinyl]-6-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9506398
• LogD (pH = 7.4): 2.703939
• Log P: 3.8542404
• 摩尔折射率: 89.6939 cm^3
• 极化性: 34.177307 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.23
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3