4-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine hydrochloride

• ChemBase编号: 46763
• 分子式: C14H21BrClNO
• 平均质量: 334.67964
• 单一同位素质量: 333.04950398
• SMILES: c1(c(ccc(c1)Br)OCCC1CCNCC1)C.Cl
• Canonical SMILES: Brc1ccc(c(c1)C)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C14H20BrNO.ClH/c1-11-10-13(15)2-3-14(11)17-9-6-12-4-7-16-8-5-12;/h2-3,10,12,16H,4-9H2,1H3;1H
• InChIKey: PEBJMHSIPNZCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine hydrochloride
• IUPAC传统名: 4-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine hydrochloride
• 别名: 4-[2-(4-Bromo-2-methylphenoxy)ethyl]piperidine hydrochloride

登记号

• MDL号: MFCD13560650
• PubChem SID: 162051526
• PubChem CID: 56830496

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3371367
• LogD (pH = 7.4): 0.79352665
• Log P: 3.5687225
• 摩尔折射率: 74.8376 cm^3
• 极化性: 29.160446 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