4-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase编号: 46999
• 分子式: C17H27BrClNO
• 平均质量: 376.75938
• 单一同位素质量: 375.09645417
• SMILES: c1(cc(c(OCC2CCNCC2)cc1)Br)C(CC)(C)C.Cl
• Canonical SMILES: CCC(c1ccc(c(c1)Br)OCC1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C17H26BrNO.ClH/c1-4-17(2,3)14-5-6-16(15(18)11-14)20-12-13-7-9-19-10-8-13;/h5-6,11,13,19H,4,7-10,12H2,1-3H3;1H
• InChIKey: SCCPVCNISPLQHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC传统名: 4-[2-bromo-4-(2-methylbutan-2-yl)phenoxymethyl]piperidine hydrochloride
• 别名: 4-{[2-Bromo-4-(tert-pentyl)phenoxy]-methyl}piperidine hydrochloride

登记号

• MDL号: MFCD13560886
• PubChem SID: 162051762
• PubChem CID: 53410029

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4468901
• LogD (pH = 7.4): 1.907661
• Log P: 4.678311
• 摩尔折射率: 88.3853 cm^3
• 极化性: 34.66247 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 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