2-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)ethan-1-amine

• ChemBase编号: 338887
• 分子式: C15H21F3N2
• 平均质量: 286.3358496
• 单一同位素质量: 286.16568334
• SMILES: C(c1c(CN2CC(CCC2)CCN)cccc1)(F)(F)F
• Canonical SMILES: NCCC1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H21F3N2/c16-15(17,18)14-6-2-1-5-13(14)11-20-9-3-4-12(10-20)7-8-19/h1-2,5-6,12H,3-4,7-11,19H2
• InChIKey: JWSHXTWBXWHCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)ethan-1-amine
• IUPAC传统名: 2-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)ethanamine
• 别名: (2-{1-[2-(trifluoromethyl)benzyl]piperidin-3-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0544798
• LogD (pH = 7.4): -0.8934434
• Log P: 2.9088383
• 摩尔折射率: 75.3752 cm^3
• 极化性: 28.340828 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.02
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 4