N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 487868
• 分子式: C13H16F3N3O2
• 平均质量: 303.2802496
• 单一同位素质量: 303.11946143
• SMILES: C(C1CN(c2ncc(C(=O)N(C)C)cc2)CCO1)(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(nc1)N1CCOC(C1)C(F)(F)F)C
• InChI: InChI=1S/C13H16F3N3O2/c1-18(2)12(20)9-3-4-11(17-7-9)19-5-6-21-10(8-19)13(14,15)16/h3-4,7,10H,5-6,8H2,1-2H3
• InChIKey: IEYOVNHZAMCBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
• 别名: N,N-dimethyl-6-[2-(trifluoromethyl)morpholin-4-yl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.473523
• LogD (pH = 7.4): 1.5513349
• Log P: 1.55243
• 摩尔折射率: 71.7098 cm^3
• 极化性: 25.724138 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.17
• LOG S: -2.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3