3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride

• ChemBase编号: 46938
• 分子式: C21H27BrClNO
• 平均质量: 424.80218
• 单一同位素质量: 423.09645417
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OCC2CNCCC2)cc1)Br.Cl
• Canonical SMILES: Brc1cc(ccc1OCC1CCCNC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C21H26BrNO.ClH/c1-21(2,17-8-4-3-5-9-17)18-10-11-20(19(22)13-18)24-15-16-7-6-12-23-14-16;/h3-5,8-11,13,16,23H,6-7,12,14-15H2,1-2H3;1H
• InChIKey: WRYXAJRIDYNGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride
• IUPAC传统名: 3-[2-bromo-4-(2-phenylpropan-2-yl)phenoxymethyl]piperidine hydrochloride
• 别名: 3-{[2-Bromo-4-(1-methyl-1-phenylethyl)phenoxy]-methyl}piperidine hydrochloride

登记号

• MDL号: MFCD13560825
• PubChem SID: 162051701
• PubChem CID: 53409585

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1872158
• LogD (pH = 7.4): 2.8448033
• Log P: 5.409103
• 摩尔折射率: 114.2749 cm^3
• 极化性: 40.549107 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false