2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one

• ChemBase编号: 254271
• 分子式: C12H22BrNO
• 平均质量: 276.21318
• 单一同位素质量: 275.08847633
• SMILES: N1(C(=O)C(Br)C(C)C)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)C(=O)C(C(C)C)Br
• InChI: InChI=1S/C12H22BrNO/c1-8(2)11(13)12(15)14-6-9(3)5-10(4)7-14/h8-11H,5-7H2,1-4H3
• InChIKey: NSMZGWTYMABJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one
• IUPAC传统名: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one
• 别名: 2-bromo-1-(3,5-dimethylpiperidin-1-yl)-3-methylbutan-1-one

登记号

• MDL号: MFCD09946081
• PubChem SID: 164310181
• PubChem CID: 24706589

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.176474
• LogD (pH = 7.4): 3.176474
• Log P: 3.176474
• 摩尔折射率: 66.5707 cm^3
• 极化性: 25.989494 Å^3
• 极化表面积: 20.31 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

• 疏水性(logP): 3.229

产品相关信息

• 纯度: 95%