methyl[2-(oxan-4-yl)ethyl]{[4-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 551373
• 分子式: C16H22F3NO
• 平均质量: 301.3471896
• 单一同位素质量: 301.16534899
• SMILES: C(c1ccc(CN(CCC2CCOCC2)C)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccc(cc1)C(F)(F)F)CCC1CCOCC1
• InChI: InChI=1S/C16H22F3NO/c1-20(9-6-13-7-10-21-11-8-13)12-14-2-4-15(5-3-14)16(17,18)19/h2-5,13H,6-12H2,1H3
• InChIKey: QPELXXPICQYWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(oxan-4-yl)ethyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(oxan-4-yl)ethyl]{[4-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-2-(tetrahydro-2H-pyran-4-yl)-N-[4-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.24776652
• LogD (pH = 7.4): 1.6610422
• Log P: 3.5808928
• 摩尔折射率: 78.5459 cm^3
• 极化性: 29.377846 Å^3
• 极化表面积: 12.47 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: 0
• Log P: 3.18
• LOG S: -3.11
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 6