2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-4-carbonitrile

• ChemBase编号: 404915
• 分子式: C11H10F3N3O
• 平均质量: 257.2118096
• 单一同位素质量: 257.07759662
• SMILES: C(C1CN(c2nccc(C#N)c2)CCO1)(F)(F)F
• Canonical SMILES: N#Cc1ccnc(c1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O/c12-11(13,14)9-7-17(3-4-18-9)10-5-8(6-15)1-2-16-10/h1-2,5,9H,3-4,7H2
• InChIKey: HIRSUIGDTARCTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-4-carbonitrile
• IUPAC传统名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyridine-4-carbonitrile
• 别名: 2-[2-(trifluoromethyl)morpholin-4-yl]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1103623
• LogD (pH = 7.4): 2.1105316
• Log P: 2.1105337
• 摩尔折射率: 58.5596 cm^3
• 极化性: 21.032738 Å^3
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.21
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 2