6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-2-carbonitrile

• ChemBase编号: 442416
• 分子式: C11H10F3N3O
• 平均质量: 257.2118096
• 单一同位素质量: 257.07759662
• SMILES: C(C1CN(c2nc(C#N)ccc2)CCO1)(F)(F)F
• Canonical SMILES: N#Cc1cccc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N3O/c12-11(13,14)9-7-17(4-5-18-9)10-3-1-2-8(6-15)16-10/h1-3,9H,4-5,7H2
• InChIKey: NUKDLDMZINGPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-2-carbonitrile
• IUPAC传统名: 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-2-carbonitrile
• 别名: 6-[2-(trifluoromethyl)morpholin-4-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4961116
• LogD (pH = 7.4): 2.4963808
• Log P: 2.4963841
• 摩尔折射率: 58.1876 cm^3
• 极化性: 21.038082 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: 1.13
• LOG S: -2.31
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 2