4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile

• ChemBase编号: 256367
• 分子式: C14H18N2O
• 平均质量: 230.30552
• 单一同位素质量: 230.14191321
• SMILES: N1(CC(OC(C1)C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: CC1OC(C)CN(C1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C14H18N2O/c1-11-8-16(9-12(2)17-11)10-14-5-3-13(7-15)4-6-14/h3-6,11-12H,8-10H2,1-2H3
• InChIKey: WOBNYJJHTJFBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile
• 别名: 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzonitrile

登记号

• MDL号: MFCD09940181
• PubChem SID: 164312277
• PubChem CID: 24701122

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7260846
• LogD (pH = 7.4): 2.1895308
• Log P: 2.3853884
• 摩尔折射率: 68.2344 cm^3
• 极化性: 26.54132 Å^3
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.36

产品相关信息

• 纯度: 95%