N-methyl-3-[methyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butanamide

• ChemBase编号: 344185
• 分子式: C13H18F3N3O
• 平均质量: 289.2967296
• 单一同位素质量: 289.14019687
• SMILES: C(c1ncc(CN(C(CC(=O)NC)C)C)cc1)(F)(F)F
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(nc1)C(F)(F)F)C)C
• InChI: InChI=1S/C13H18F3N3O/c1-9(6-12(20)17-2)19(3)8-10-4-5-11(18-7-10)13(14,15)16/h4-5,7,9H,6,8H2,1-3H3,(H,17,20)
• InChIKey: JOTMZUAQLAVBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})amino]butanamide
• 别名: N-methyl-3-(methyl{[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)butanamide

理论计算性质

JChem

• Acid pKa: 14.7923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3735082
• LogD (pH = 7.4): 0.37622884
• Log P: 1.5089735
• 摩尔折射率: 69.9672 cm^3
• 极化性: 26.17478 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.26
• LOG S: -2.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5