4-{2-[3-methyl-4-(propan-2-yl)phenoxy]ethyl}piperidine hydrochloride

• ChemBase编号: 46727
• 分子式: C17H28ClNO
• 平均质量: 297.86332
• 单一同位素质量: 297.1859422
• SMILES: c1(c(cc(cc1)OCCC1CCNCC1)C)C(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1C)OCCC1CCNCC1)C.Cl
• InChI: InChI=1S/C17H27NO.ClH/c1-13(2)17-5-4-16(12-14(17)3)19-11-8-15-6-9-18-10-7-15;/h4-5,12-13,15,18H,6-11H2,1-3H3;1H
• InChIKey: KFAMLFBOILCZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-methyl-4-(propan-2-yl)phenoxy]ethyl}piperidine hydrochloride
• IUPAC传统名: 4-[2-(4-isopropyl-3-methylphenoxy)ethyl]piperidine hydrochloride
• 别名: 4-[2-(4-Isopropyl-3-methylphenoxy)ethyl]-piperidine hydrochloride

登记号

• MDL号: MFCD13560614
• PubChem SID: 162051490
• PubChem CID: 53409992

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.81339324
• LogD (pH = 7.4): 1.2697831
• Log P: 4.044979
• 摩尔折射率: 81.4056 cm^3
• 极化性: 31.940115 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