3-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine hydrochloride

• ChemBase编号: 46764
• 分子式: C14H21BrClNO
• 平均质量: 334.67964
• 单一同位素质量: 333.04950398
• SMILES: c1(c(ccc(c1)Br)OCCC1CNCCC1)C.Cl
• Canonical SMILES: Brc1ccc(c(c1)C)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C14H20BrNO.ClH/c1-11-9-13(15)4-5-14(11)17-8-6-12-3-2-7-16-10-12;/h4-5,9,12,16H,2-3,6-8,10H2,1H3;1H
• InChIKey: YZLHVKZJPMPIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine hydrochloride
• IUPAC传统名: 3-[2-(4-bromo-2-methylphenoxy)ethyl]piperidine hydrochloride
• 别名: 3-[2-(4-Bromo-2-methylphenoxy)ethyl]piperidine hydrochloride

登记号

• MDL号: MFCD13560651
• PubChem SID: 162051527
• PubChem CID: 56830498

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41235402
• LogD (pH = 7.4): 0.7884041
• Log P: 3.646676
• 摩尔折射率: 74.7606 cm^3
• 极化性: 29.160446 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