3-[2-(2,3,5-trimethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase编号: 46516
• 分子式: C16H26ClNO
• 平均质量: 283.83674
• 单一同位素质量: 283.17029214
• SMILES: c1(c(c(cc(c1)C)C)C)OCCC1CNCCC1.Cl
• Canonical SMILES: Cc1cc(OCCC2CCCNC2)c(c(c1)C)C.Cl
• InChI: InChI=1S/C16H25NO.ClH/c1-12-9-13(2)14(3)16(10-12)18-8-6-15-5-4-7-17-11-15;/h9-10,15,17H,4-8,11H2,1-3H3;1H
• InChIKey: ZYRXVKBTYMNLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3,5-trimethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC传统名: 3-[2-(2,3,5-trimethylphenoxy)ethyl]piperidine hydrochloride
• 别名: 2-(3-Piperidinyl)ethyl 2,3,5-trimethylphenyl ether hydrochloride

登记号

• MDL号: MFCD13560403
• PubChem SID: 162051279
• PubChem CID: 56830157

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6704442
• LogD (pH = 7.4): 1.0464942
• Log P: 3.9047663
• 摩尔折射率: 77.2202 cm^3
• 极化性: 30.01677 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