methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride

• ChemBase编号: 265775
• 分子式: C12H18ClNO3
• 平均质量: 259.72922
• 单一同位素质量: 259.09752112
• SMILES: c1(c(occ1)CC1CCNCC1)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1ccoc1CC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-15-12(14)10-4-7-16-11(10)8-9-2-5-13-6-3-9;/h4,7,9,13H,2-3,5-6,8H2,1H3;1H
• InChIKey: YNGZQYKUYQZUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride
• IUPAC传统名: methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride
• 别名: methyl 2-(piperidin-4-ylmethyl)furan-3-carboxylate hydrochloride

登记号

• MDL号: MFCD09878305
• PubChem SID: 164321685
• PubChem CID: 24235493

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8008683
• LogD (pH = 7.4): -1.3438939
• Log P: 1.4306955
• 摩尔折射率: 60.6502 cm^3
• 极化性: 23.407085 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139 - 141°C
• 疏水性(logP): 2.017

产品相关信息

• 纯度: 95%