4-[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase编号: 46123
• 分子式: C15H22BrCl2NO
• 平均质量: 383.15128
• 单一同位素质量: 381.02618169
• SMILES: c1(c(c(cc(c1Cl)C)OCCC1CCNCC1)Br)C.Cl
• Canonical SMILES: Cc1cc(OCCC2CCNCC2)c(c(c1Cl)C)Br.Cl
• InChI: InChI=1S/C15H21BrClNO.ClH/c1-10-9-13(14(16)11(2)15(10)17)19-8-5-12-3-6-18-7-4-12;/h9,12,18H,3-8H2,1-2H3;1H
• InChIKey: RMQHCBUJANODIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC传统名: 4-[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride
• 别名: 4-[2-(2-Bromo-4-chloro-3,5-dimethylphenoxy)ethyl]-piperidine hydrochloride

登记号

• MDL号: MFCD13560010
• PubChem SID: 162050886
• PubChem CID: 53409974

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4546027
• LogD (pH = 7.4): 1.9109927
• Log P: 4.6861887
• 摩尔折射率: 84.6836 cm^3
• 极化性: 32.843956 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false