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

• ChemBase编号: 46936
• 分子式: C20H25BrClNO
• 平均质量: 410.7756
• 单一同位素质量: 409.08080411
• SMILES: c1(C(c2ccccc2)(C)C)cc(c(OC2CNCCC2)cc1)Br.Cl
• Canonical SMILES: Brc1cc(ccc1OC1CCCNC1)C(c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C20H24BrNO.ClH/c1-20(2,15-7-4-3-5-8-15)16-10-11-19(18(21)13-16)23-17-9-6-12-22-14-17;/h3-5,7-8,10-11,13,17,22H,6,9,12,14H2,1-2H3;1H
• InChIKey: IXLDBPMEVOEOLU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13560823
• PubChem SID: 162051699
• PubChem CID: 53409536

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2015173
• LogD (pH = 7.4): 3.3462634
• Log P: 5.3643484
• 摩尔折射率: 109.3349 cm^3
• 极化性: 38.710632 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false