2-(2-chloroethyl)-1-(2H3)methylpiperidine hydrochloride

• ChemBase编号: 164230
• 分子式: C8H17Cl2N
• 平均质量: 198.13328
• 单一同位素质量: 197.07380491
• SMILES: C1CN(C(CC1)CCCl)C.Cl
• Canonical SMILES: ClCCC1CCCCN1C.Cl
• InChI: InChI=1S/C8H16ClN.ClH/c1-10-7-3-2-4-8(10)5-6-9;/h8H,2-7H2,1H3;1H
• InChIKey: WVBKLELBSWJXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloroethyl)-1-(^2H₃)methylpiperidine hydrochloride
• IUPAC传统名: 2-(2-chloroethyl)-1-(^2H₃)methylpiperidine hydrochloride
• 别名: 2-(2-Chloroethyl)-1-methyl-piperidine-d3 Hydrochloride; 2-(2-Chloroethyl)-1-methylpiperidine-d3 Hydrochloride

登记号

• PubChem SID: 162258365
• PubChem CID: 71314723

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.4685559
• LogD (pH = 7.4): 0.014389697
• Log P: 1.8247522
• 摩尔折射率: 46.009 cm^3
• 极化性: 18.075779 Å^3
• 极化表面积: 3.24 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: Acetone; Chloroform
• 外观: Pink Solid

详细说明

Toronto Research Chemicals - C366162

Labelled Thioridazine intermediate.