2-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase编号: 46592
• 分子式: C17H28ClNO
• 平均质量: 297.86332
• 单一同位素质量: 297.1859422
• SMILES: c1(c(ccc(c1)C)C(C)C)OCCC1NCCCC1.Cl
• Canonical SMILES: Cc1ccc(c(c1)OCCC1CCCCN1)C(C)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-13(2)16-8-7-14(3)12-17(16)19-11-9-15-6-4-5-10-18-15;/h7-8,12-13,15,18H,4-6,9-11H2,1-3H3;1H
• InChIKey: YAQUCMWIBPGSPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-methyl-2-(propan-2-yl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC传统名: 2-[2-(2-isopropyl-5-methylphenoxy)ethyl]piperidine hydrochloride
• 别名: 2-[2-(2-Isopropyl-5-methylphenoxy)ethyl]-piperidine hydrochloride

登记号

• MDL号: MFCD13560480
• PubChem SID: 162051355
• PubChem CID: 53408869

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9541599
• LogD (pH = 7.4): 1.5470625
• Log P: 4.1796947
• 摩尔折射率: 81.1552 cm^3
• 极化性: 31.941357 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