1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4,4,4-trifluorobutan-1-one

• ChemBase编号: 577593
• 分子式: C12H21F3N2O2
• 平均质量: 282.3025496
• 单一同位素质量: 282.15551258
• SMILES: N1(C(=O)CCC(F)(F)F)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C12H21F3N2O2/c1-16(2)6-4-10-9-17(7-8-19-10)11(18)3-5-12(13,14)15/h10H,3-9H2,1-2H3
• InChIKey: CHWOYGGAXZZVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4,4,4-trifluorobutan-1-one
• 别名: N,N-dimethyl-2-[4-(4,4,4-trifluorobutanoyl)-2-morpholinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5895905
• LogD (pH = 7.4): -1.0625306
• Log P: 0.67220074
• 摩尔折射率: 65.8997 cm^3
• 极化性: 24.917538 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: 0.12
• LOG S: -0.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4