2-[1-(2H3)methylpiperidin-2-yl]ethan-1-ol

• ChemBase编号: 173965
• 分子式: C8H17NO
• 平均质量: 143.22668
• 单一同位素质量: 143.13101417
• SMILES: C1CN(C(CC1)CCO)C
• Canonical SMILES: OCCC1CCCCN1C
• InChI: InChI=1S/C8H17NO/c1-9-6-3-2-4-8(9)5-7-10/h8,10H,2-7H2,1H3
• InChIKey: OVMRRCXDBKEQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(^2H₃)methylpiperidin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(^2H₃)methylpiperidin-2-yl]ethanol
• 别名: 2-(2-Hydroxyethyl)-1-methylpiperidine-d3; 1-Methyl-2-piperidineethanol-d3; NSC 75616-d3; 1-Methylpiperidine-2-ethanol-d3

登记号

• PubChem SID: 164229875
• PubChem CID: 71750453

理论计算性质

• Acid pKa: 15.924143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.9453044
• LogD (pH = 7.4): -1.7691264
• Log P: 0.4701604
• 摩尔折射率: 42.958 cm^3
• 极化性: 16.88203 Å^3
• 极化表面积: 23.47 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

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M320707

Labelled Thioridazine intermediate.

参考文献

• Anderson, F., et al.: Anti-Canc. Drug Des., 15, 119 (2000)