2-(1-ethylpiperidin-4-yl)acetic acid hydrochloride

• ChemBase编号: 310252
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 207.1026065
• SMILES: N1(CCC(CC(=O)O)CC1)CC.Cl
• Canonical SMILES: CCN1CCC(CC1)CC(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-2-10-5-3-8(4-6-10)7-9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: YTFOXKINKMRSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)acetic acid hydrochloride
• IUPAC传统名: (1-ethylpiperidin-4-yl)acetic acid hydrochloride
• 别名: (1-ethyl-4-piperidinyl)acetic acid hydrochloride

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.953946
• LogD (pH = 7.4): -1.922008
• Log P: -1.9203986
• 摩尔折射率: 47.6937 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 40.54 Å^2