2-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}pyridine-3-carbonitrile

• ChemBase编号: 556351
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: N1(c2c(C#N)cccn2)CC(OCC1)CCN(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCOC(C1)CCN(C)C
• InChI: InChI=1S/C14H20N4O/c1-17(2)7-5-13-11-18(8-9-19-13)14-12(10-15)4-3-6-16-14/h3-4,6,13H,5,7-9,11H2,1-2H3
• InChIKey: UMVUCLOSDHITDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}pyridine-3-carbonitrile
• 别名: 2-{2-[2-(dimethylamino)ethyl]-4-morpholinyl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.131775
• LogD (pH = 7.4): -0.78955626
• Log P: 1.2340418
• 摩尔折射率: 75.994 cm^3
• 极化性: 28.624184 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.62
• LOG S: -0.89
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4