2-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase编号: 46837
• 分子式: C14H18ClF3N2O3
• 平均质量: 354.7525296
• 单一同位素质量: 354.09580479
• SMILES: [N+](=O)(c1cc(C(F)(F)F)ccc1OCCC1NCCCC1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1OCCC1CCCCN1)C(F)(F)F.Cl
• InChI: InChI=1S/C14H17F3N2O3.ClH/c15-14(16,17)10-4-5-13(12(9-10)19(20)21)22-8-6-11-3-1-2-7-18-11;/h4-5,9,11,18H,1-3,6-8H2;1H
• InChIKey: KPSSKKBCOLFVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC传统名: 2-{2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl}piperidine hydrochloride
• 别名: 2-{2-[2-Nitro-4-(trifluoromethyl)phenoxy]-ethyl}piperidine hydrochloride

登记号

• MDL号: MFCD13560724
• PubChem SID: 162051600
• PubChem CID: 53408958

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.013562046
• LogD (pH = 7.4): 0.606465
• Log P: 3.2390966
• 摩尔折射率: 75.2216 cm^3
• 极化性: 27.775816 Å^3
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false