N-{[2-(diethylamino)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide

• ChemBase编号: 689054
• 分子式: C14H20F3N3O
• 平均质量: 303.3233096
• 单一同位素质量: 303.15584694
• SMILES: c1(c(CNC(=O)CCC(F)(F)F)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)CCC(F)(F)F)CC
• InChI: InChI=1S/C14H20F3N3O/c1-3-20(4-2)13-11(6-5-9-18-13)10-19-12(21)7-8-14(15,16)17/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,21)
• InChIKey: QRQRICMQCRBCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-4,4,4-trifluorobutanamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 12.917189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7497143
• LogD (pH = 7.4): 2.4268515
• Log P: 2.4515717
• 摩尔折射率: 76.0688 cm^3
• 极化性: 27.644966 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.62
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4