3-(4-tert-butyl-2-methylphenoxymethyl)piperidine hydrochloride

• ChemBase编号: 46948
• 分子式: C17H28ClNO
• 平均质量: 297.86332
• 单一同位素质量: 297.1859422
• SMILES: c1(cc(c(OCC2CNCCC2)cc1)C)C(C)(C)C.Cl
• Canonical SMILES: Cc1cc(ccc1OCC1CCCNC1)C(C)(C)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-13-10-15(17(2,3)4)7-8-16(13)19-12-14-6-5-9-18-11-14;/h7-8,10,14,18H,5-6,9,11-12H2,1-4H3;1H
• InChIKey: OZEKCXRBRLAEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-tert-butyl-2-methylphenoxymethyl)piperidine hydrochloride
• IUPAC传统名: 3-(4-tert-butyl-2-methylphenoxymethyl)piperidine hydrochloride
• 别名: 3-{[4-(tert-Butyl)-2-methylphenoxy]-methyl}piperidine hydrochloride

登记号

• MDL号: MFCD13560835
• PubChem SID: 162051711
• PubChem CID: 53409623

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7980807
• LogD (pH = 7.4): 1.455668
• Log P: 4.019968
• 摩尔折射率: 81.1039 cm^3
• 极化性: 31.94015 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