1-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-2-one

• ChemBase编号: 86190
• 分子式: C12H22N2O2
• 平均质量: 226.31528
• 单一同位素质量: 226.16812795
• SMILES: N1(CN2CC(C)OC(C2)C)C(=O)CCCC1
• Canonical SMILES: CC1CN(CC(O1)C)CN1CCCCC1=O
• InChI: InChI=1S/C12H22N2O2/c1-10-7-13(8-11(2)16-10)9-14-6-4-3-5-12(14)15/h10-11H,3-9H2,1-2H3
• InChIKey: LADXOBIJTKLILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-2-one
• 别名: 1-[(2,6-dimethylmorpholino)methyl]piperidin-2-one

登记号

• MDL号: MFCD00278365
• PubChem SID: 162073306
• PubChem CID: 2797881

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14977324
• LogD (pH = 7.4): 0.8116536
• Log P: 0.8320305
• 摩尔折射率: 62.4963 cm^3
• 极化性: 24.80672 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true