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

• ChemBase编号: 46184
• 分子式: C19H23BrClNO
• 平均质量: 396.74902
• 单一同位素质量: 395.06515404
• SMILES: c1(c(ccc(c1)Br)OCCC1CNCCC1)c1ccccc1.Cl
• Canonical SMILES: Brc1ccc(c(c1)c1ccccc1)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C19H22BrNO.ClH/c20-17-8-9-19(18(13-17)16-6-2-1-3-7-16)22-12-10-15-5-4-11-21-14-15;/h1-3,6-9,13,15,21H,4-5,10-12,14H2;1H
• InChIKey: RELWEKCLZJKGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-bromo-2-phenylphenoxy)ethyl]piperidine hydrochloride
• IUPAC传统名: 3-[2-(4-bromo-2-phenylphenoxy)ethyl]piperidine hydrochloride
• 别名: 3-{2-[(5-Bromo[1,1'-biphenyl]-2-yl)oxy]-ethyl}piperidine hydrochloride

登记号

• MDL号: MFCD13560071
• PubChem SID: 162050947
• PubChem CID: 56829704

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.546158
• LogD (pH = 7.4): 1.9222081
• Log P: 4.78048
• 摩尔折射率: 94.8556 cm^3
• 极化性: 38.282112 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 5
• 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