2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 409610
• 分子式: C11H12F3N3O2
• 平均质量: 275.2270896
• 单一同位素质量: 275.0881613
• SMILES: c1(N2CC(C(F)(F)F)OCC2)c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N3O2/c12-11(13,14)8-6-17(4-5-19-8)10-7(9(15)18)2-1-3-16-10/h1-3,8H,4-6H2,(H2,15,18)
• InChIKey: HEKFOOGVOSPFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
• 别名: 2-[2-(trifluoromethyl)morpholin-4-yl]nicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.77

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.737197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9696033
• LogD (pH = 7.4): 1.1030568
• Log P: 1.105078
• 摩尔折射率: 61.9164 cm^3
• 极化性: 22.137491 Å^3
• 极化表面积: 68.45 Å^2