methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 618246
• 分子式: C16H20F3N3
• 平均质量: 311.3453096
• 单一同位素质量: 311.16093232
• SMILES: C(c1ccc(CN(CCCc2n(ccn2)C)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)C(F)(F)F)CCCc1nccn1C
• InChI: InChI=1S/C16H20F3N3/c1-21(10-3-4-15-20-9-11-22(15)2)12-13-5-7-14(8-6-13)16(17,18)19/h5-9,11H,3-4,10,12H2,1-2H3
• InChIKey: AFRSHLGMSRCEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[3-(1-methylimidazol-2-yl)propyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-3-(1-methyl-1H-imidazol-2-yl)-N-[4-(trifluoromethyl)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9328988
• LogD (pH = 7.4): 1.2148488
• Log P: 3.2210107
• 摩尔折射率: 81.8199 cm^3
• 极化性: 30.14122 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.79
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 7