4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 854277
• 分子式: C13H17F3N2O3
• 平均质量: 306.2808896
• 单一同位素质量: 306.11912707
• SMILES: C(C1CN(Cc2c(c(ccn2)OC)OC)CCO1)(F)(F)F
• Canonical SMILES: COc1c(nccc1OC)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O3/c1-19-10-3-4-17-9(12(10)20-2)7-18-5-6-21-11(8-18)13(14,15)16/h3-4,11H,5-8H2,1-2H3
• InChIKey: XTGYLALWTYSEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(3,4-dimethoxypyridin-2-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(3,4-dimethoxy-2-pyridinyl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0288746
• LogD (pH = 7.4): 1.2555605
• Log P: 1.2594624
• 摩尔折射率: 69.0428 cm^3
• 极化性: 26.429678 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.55
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5