N-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-amine

• ChemBase编号: 650187
• 分子式: C12H14F3N3O2
• 平均质量: 289.2536696
• 单一同位素质量: 289.10381136
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O2/c1-16-10-8(3-2-4-17-10)11(19)18-5-6-20-9(7-18)12(13,14)15/h2-4,9H,5-7H2,1H3,(H,16,17)
• InChIKey: CLVBYHCSAJGVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-amine
• 别名: N-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 19.857443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3506215
• LogD (pH = 7.4): 1.563568
• Log P: 1.5671643
• 摩尔折射率: 67.475 cm^3
• 极化性: 23.929337 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.42
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3