2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one

• ChemBase编号: 266808
• 分子式: C12H24N2O2
• 平均质量: 228.33116
• 单一同位素质量: 228.18377802
• SMILES: C(=O)(N1CCC(CC1)CO)C(CC(C)C)N
• Canonical SMILES: OCC1CCN(CC1)C(=O)C(CC(C)C)N
• InChI: InChI=1S/C12H24N2O2/c1-9(2)7-11(13)12(16)14-5-3-10(8-15)4-6-14/h9-11,15H,3-8,13H2,1-2H3
• InChIKey: SFHQTPAZNMCFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
• IUPAC传统名: 2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
• 别名: 2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one

登记号

• MDL号: MFCD11133087
• PubChem SID: 164322718
• PubChem CID: 43133251

理论计算性质

• Acid pKa: 15.467148
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5808573
• LogD (pH = 7.4): -0.96568936
• Log P: 0.0944687
• 摩尔折射率: 64.3288 cm^3
• 极化性: 25.45923 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.037

产品相关信息

• 纯度: 95%