4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]piperidine hydrochloride

• ChemBase编号: 260161
• 分子式: C15H22ClNO2
• 平均质量: 283.79368
• 单一同位素质量: 283.13390663
• SMILES: c12OC(Cc2cccc1OC1CCNCC1)(C)C.Cl
• Canonical SMILES: CC1(C)Cc2c(O1)c(ccc2)OC1CCNCC1.Cl
• InChI: InChI=1S/C15H21NO2.ClH/c1-15(2)10-11-4-3-5-13(14(11)18-15)17-12-6-8-16-9-7-12;/h3-5,12,16H,6-10H2,1-2H3;1H
• InChIKey: XENANFPMWVCVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]piperidine hydrochloride
• IUPAC传统名: 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidine hydrochloride
• 别名: 4-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]piperidine hydrochloride

登记号

• MDL号: MFCD12197354
• PubChem SID: 164316071
• PubChem CID: 45791511

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1686969
• LogD (pH = 7.4): -0.32437724
• Log P: 2.0387018
• 摩尔折射率: 71.5074 cm^3
• 极化性: 28.246767 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 176 - 178°C
• 疏水性(logP): 2.935

产品相关信息

• 纯度: 95%