2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one

• ChemBase编号: 254269
• 分子式: C11H20BrNO
• 平均质量: 262.1866
• 单一同位素质量: 261.07282627
• SMILES: C(=O)(N1CC(CCC1)C)C(Br)C(C)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C(C(C)C)Br
• InChI: InChI=1S/C11H20BrNO/c1-8(2)10(12)11(14)13-6-4-5-9(3)7-13/h8-10H,4-7H2,1-3H3
• InChIKey: GELBNQNILVXHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one
• IUPAC传统名: 2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one
• 别名: 2-bromo-3-methyl-1-(3-methylpiperidin-1-yl)butan-1-one

登记号

• MDL号: MFCD09929629
• PubChem SID: 164310179
• PubChem CID: 24691371

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.8115013
• LogD (pH = 7.4): 2.8115013
• Log P: 2.8115013
• 摩尔折射率: 62.0991 cm^3
• 极化性: 24.168703 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): 2.71

产品相关信息

• 纯度: 95%