2-[chloro(2H2)methyl]-1-(2H3)methylpiperidine

• ChemBase编号: 174074
• 分子式: C7H14ClN
• 平均质量: 147.64576
• 单一同位素质量: 147.08147713
• SMILES: C1CN(C(CC1)CCl)C
• Canonical SMILES: ClCC1CCCCN1C
• InChI: InChI=1S/C7H14ClN/c1-9-5-3-2-4-7(9)6-8/h7H,2-6H2,1H3
• InChIKey: FGMRHGUEOYXVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[chloro(^2H₂)methyl]-1-(^2H₃)methylpiperidine
• IUPAC传统名: 2-[chloro(^2H₂)methyl]-1-(^2H₃)methylpiperidine
• 别名: 1-Methyl-2-chloromethylpiperidine-d5; 2-Chloromethyl-1-methylpiperidine-d5; N-Methyl-2-piperidinemethyl-d5 Chloride

登记号

• PubChem SID: 164229984
• PubChem CID: 71750508

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.0574639
• LogD (pH = 7.4): 0.70332235
• Log P: 1.7647926
• 摩尔折射率: 41.1436 cm^3
• 极化性: 16.231518 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M324812

Reactant in the preparation of CB1 cannabinoid receptor agonists and brain imaging agents.

参考文献

• Deng, H. et al; J. Med. Chem. 48, 6386 (2005)