[2-(1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]dimethylamine

• ChemBase编号: 667581
• 分子式: C17H24F4N2
• 平均质量: 332.3794728
• 单一同位素质量: 332.18756166
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1C(CCN(C)C)CCCC1)F
• Canonical SMILES: CN(CCC1CCCCN1Cc1ccc(c(c1)C(F)(F)F)F)C
• InChI: InChI=1S/C17H24F4N2/c1-22(2)10-8-14-5-3-4-9-23(14)12-13-6-7-16(18)15(11-13)17(19,20)21/h6-7,11,14H,3-5,8-10,12H2,1-2H3
• InChIKey: ZRZQHJBXCHSSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(1-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)ethyl]dimethylamine
• 别名: (2-{1-[4-fluoro-3-(trifluoromethyl)benzyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.258193
• LogD (pH = 7.4): 1.6484047
• Log P: 3.9239304
• 摩尔折射率: 85.4875 cm^3
• 极化性: 31.750683 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: 3.5
• LOG S: -3.6
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6