5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride

• ChemBase编号: 30643
• 分子式: C13H20ClNO3
• 平均质量: 273.7558
• 单一同位素质量: 273.11317119
• SMILES: c1(cc(oc1CC)C(=O)O)CN1CCCCC1.Cl
• Canonical SMILES: CCc1oc(cc1CN1CCCCC1)C(=O)O.Cl
• InChI: InChI=1S/C13H19NO3.ClH/c1-2-11-10(8-12(17-11)13(15)16)9-14-6-4-3-5-7-14;/h8H,2-7,9H2,1H3,(H,15,16);1H
• InChIKey: NNAHDKRZQYLASK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• IUPAC传统名: 5-ethyl-4-(piperidin-1-ylmethyl)furan-2-carboxylic acid hydrochloride
• 别名: 5-Ethyl-4-piperidin-1-ylmethyl-furan-2-carboxylic acid hydrochloride

登记号

• MDL号: MFCD11506484
• PubChem SID: 160993950
• PubChem CID: 46736432

理论计算性质

• Acid pKa: 2.711535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5259739
• LogD (pH = 7.4): -0.54764706
• Log P: -0.52620804
• 摩尔折射率: 66.0635 cm^3
• 极化性: 24.993048 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 4
• 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