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

• ChemBase编号: 275673
• 分子式: C14H19F3N2
• 平均质量: 272.3092696
• 单一同位素质量: 272.15003328
• SMILES: C(c1ccc(C2N(CCCC2CN)C)cc1)(F)(F)F
• Canonical SMILES: NCC1CCCN(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H19F3N2/c1-19-8-2-3-11(9-18)13(19)10-4-6-12(7-5-10)14(15,16)17/h4-7,11,13H,2-3,8-9,18H2,1H3
• InChIKey: CDEKEQYZEKYEAI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD19081062
• PubChem SID: 164331583
• PubChem CID: 54593808

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0925336
• LogD (pH = 7.4): -0.8033742
• Log P: 2.5655935
• 摩尔折射率: 70.3456 cm^3
• 极化性: 26.513308 Å^3
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.454

产品相关信息

• 纯度: 95%