4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 306968
• 分子式: C12H14F3NO
• 平均质量: 245.2408696
• 单一同位素质量: 245.10274873
• SMILES: C(c1cc(OC2CCNCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCNCC1)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)9-2-1-3-11(8-9)17-10-4-6-16-7-5-10/h1-3,8,10,16H,4-7H2
• InChIKey: BYJVBLFZMKBFMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 4-[3-(trifluoromethyl)phenoxy]piperidine

登记号

• CAS号: 337912-66-0
• MDL号: MFCD08059671

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.8702175
• LogD (pH = 7.4): -0.025898894
• Log P: 2.3371813
• 摩尔折射率: 58.6513 cm^3
• 极化性: 22.086561 Å^3
• 极化表面积: 21.26 Å^2