methyl[2-(1-methylpiperidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 744311
• 分子式: C17H25F3N2
• 平均质量: 314.3890096
• 单一同位素质量: 314.19698347
• SMILES: C(c1c(CN(CCC2CCN(CC2)C)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)CCC1CCN(CC1)C
• InChI: InChI=1S/C17H25F3N2/c1-21-10-7-14(8-11-21)9-12-22(2)13-15-5-3-4-6-16(15)17(18,19)20/h3-6,14H,7-13H2,1-2H3
• InChIKey: WFNIXIHZHNUHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methylpiperidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpiperidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-2-(1-methyl-4-piperidinyl)-N-[2-(trifluoromethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.7584543
• LogD (pH = 7.4): 0.22655022
• Log P: 3.646513
• 摩尔折射率: 85.5215 cm^3
• 极化性: 32.000584 Å^3
• 极化表面积: 6.48 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: 4.07
• LOG S: -3.96
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6