1-(2-hydroxyethyl)-2,3-dimethylpiperidin-4-one hydrochloride

• ChemBase编号: 76556
• 分子式: C9H18ClNO2
• 平均质量: 207.69772
• 单一同位素质量: 207.1026065
• SMILES: N1(C(C(C(=O)CC1)C)C)CCO.Cl
• Canonical SMILES: CC1C(C)C(=O)CCN1CCO.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-7-8(2)10(5-6-11)4-3-9(7)12;/h7-8,11H,3-6H2,1-2H3;1H
• InChIKey: CCCLYSLIJZWSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-2,3-dimethylpiperidin-4-one hydrochloride
• IUPAC传统名: 1-(2-hydroxyethyl)-2,3-dimethylpiperidin-4-one hydrochloride
• 别名: 2,3-Dimethyl-1-(2-hydroxyethyl)piperidin-4-one hydrochloride; 2,3-Dimethyl-1-(2-hydroxyethyl)-4-oxopiperidine hydrochloride

登记号

• MDL号: MFCD09864809
• PubChem SID: 162041460
• PubChem CID: 44118575

理论计算性质

• Acid pKa: 15.585822
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3442595
• LogD (pH = 7.4): 0.19399753
• Log P: 0.44259208
• 摩尔折射率: 47.7491 cm^3
• 极化性: 18.79993 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant