4,4,4-trifluoro-N-[1-(pyridin-3-yl)propan-2-yl]butanamide

• ChemBase编号: 721006
• 分子式: C12H15F3N2O
• 平均质量: 260.2555096
• 单一同位素质量: 260.11364777
• SMILES: C(F)(F)(F)CCC(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(Cc1cccnc1)NC(=O)CCC(F)(F)F
• InChI: InChI=1S/C12H15F3N2O/c1-9(7-10-3-2-6-16-8-10)17-11(18)4-5-12(13,14)15/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)
• InChIKey: UNTRIGFKVNQKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[1-(pyridin-3-yl)propan-2-yl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[1-(pyridin-3-yl)propan-2-yl]butanamide
• 别名: 4,4,4-trifluoro-N-(1-methyl-2-pyridin-3-ylethyl)butanamide

理论计算性质

JChem

• Acid pKa: 12.699762
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6501424
• LogD (pH = 7.4): 1.7393888
• Log P: 1.7406907
• 摩尔折射率: 61.0033 cm^3
• 极化性: 22.85296 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 1.16
• LOG S: -0.79
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 6