3-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride

• ChemBase编号: 46476
• 分子式: C14H21Cl2NO
• 平均质量: 290.22864
• 单一同位素质量: 289.10001966
• SMILES: c1(c(ccc(c1)C)Cl)OCCC1CNCCC1.Cl
• Canonical SMILES: Cc1ccc(c(c1)OCCC1CCCNC1)Cl.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-11-4-5-13(15)14(9-11)17-8-6-12-3-2-7-16-10-12;/h4-5,9,12,16H,2-3,6-8,10H2,1H3;1H
• InChIKey: XMWWYAINAXDJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride
• IUPAC传统名: 3-[2-(2-chloro-5-methylphenoxy)ethyl]piperidine hydrochloride
• 别名: 3-[2-(2-Chloro-5-methylphenoxy)ethyl]piperidine hydrochloride

登记号

• MDL号: MFCD13560363
• PubChem SID: 162051239
• PubChem CID: 56830105

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.24764606
• LogD (pH = 7.4): 0.62369615
• Log P: 3.4819682
• 摩尔折射率: 71.9426 cm^3
• 极化性: 28.335579 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