3-cyclohexyl-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 577962
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1(C(=O)CCC2CCCCC2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCC1CCCCC1)C
• InChI: InChI=1S/C17H32N2O2/c1-18(2)11-10-16-14-19(12-13-21-16)17(20)9-8-15-6-4-3-5-7-15/h15-16H,3-14H2,1-2H3
• InChIKey: RJACCCFLDJTMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}propan-1-one
• 别名: 2-[4-(3-cyclohexylpropanoyl)-2-morpholinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1781845
• LogD (pH = 7.4): 0.3488757
• Log P: 2.083607
• 摩尔折射率: 86.2668 cm^3
• 极化性: 34.008545 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.66
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5