2-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride

• ChemBase编号: 806774
• 分子式: C14H19ClF3NO
• 平均质量: 309.7549696
• 单一同位素质量: 309.11072657
• SMILES: Cl.C1CCNC(C1)Cc1cc(cc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(CC2CCCCN2)cc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H18F3NO.ClH/c1-19-13-8-10(6-11(9-13)14(15,16)17)7-12-4-2-3-5-18-12;/h6,8-9,12,18H,2-5,7H2,1H3;1H
• InChIKey: SZPATKBWMXFFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride
• IUPAC传统名: 2-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine hydrochloride
• 别名: 2-(3-METHOXY-5-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.22939903
• LogD (pH = 7.4): 0.89862597
• Log P: 3.4505663
• 摩尔折射率: 68.3101 cm^3
• 极化性: 25.647217 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%