N-methyl-3-[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]butanamide

• ChemBase编号: 852265
• 分子式: C14H19F3N2O
• 平均质量: 288.3086696
• 单一同位素质量: 288.1449479
• SMILES: C(c1ccc(CN(C(CC(=O)NC)C)C)cc1)(F)(F)F
• Canonical SMILES: CNC(=O)CC(N(Cc1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C14H19F3N2O/c1-10(8-13(20)18-2)19(3)9-11-4-6-12(7-5-11)14(15,16)17/h4-7,10H,8-9H2,1-3H3,(H,18,20)
• InChIKey: LYYWKHCCXZUXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]butanamide
• IUPAC传统名: N-methyl-3-[methyl({[4-(trifluoromethyl)phenyl]methyl})amino]butanamide
• 别名: N-methyl-3-{methyl[4-(trifluoromethyl)benzyl]amino}butanamide

理论计算性质

JChem

• Acid pKa: 15.20631
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.88795614
• LogD (pH = 7.4): 0.6777061
• Log P: 2.3407955
• 摩尔折射率: 72.4961 cm^3
• 极化性: 26.997805 Å^3
• 极化表面积: 32.34 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: 2.62
• LOG S: -3.54
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5