4-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 812473
• 分子式: C14H18F3NO
• 平均质量: 273.2940296
• 单一同位素质量: 273.13404886
• SMILES: C1(CCNCC1)Cc1cc(cc(c1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(CC2CCNCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3NO/c1-19-13-8-11(6-10-2-4-18-5-3-10)7-12(9-13)14(15,16)17/h7-10,18H,2-6H2,1H3
• InChIKey: KQSOTECPELWSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-{[3-methoxy-5-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 4-(3-METHOXY-5-TRIFLUOROMETHYL-BENZYL)-PIPERIDINE

登记号

• CAS号: 794500-99-5

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.011490342
• LogD (pH = 7.4): 0.46840024
• Log P: 3.2430565
• 摩尔折射率: 68.5169 cm^3
• 极化性: 25.647972 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%