2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-N-(2-methylbutan-2-yl)acetamide

• ChemBase编号: 386809
• 分子式: C16H32N2O2
• 平均质量: 284.43748
• 单一同位素质量: 284.24637827
• SMILES: N1(CC(=O)NC(CC)(C)C)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)CC(=O)NC(CC)(C)C
• InChI: InChI=1S/C16H32N2O2/c1-5-8-16(13-19)9-7-10-18(12-16)11-14(20)17-15(3,4)6-2/h19H,5-13H2,1-4H3,(H,17,20)
• InChIKey: RSWQWIMGGPKSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-N-(2-methylbutan-2-yl)acetamide
• IUPAC传统名: 2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-N-(2-methylbutan-2-yl)acetamide
• 别名: N-(1,1-dimethylpropyl)-2-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.008773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.38523325
• LogD (pH = 7.4): 1.3385377
• Log P: 1.8630743
• 摩尔折射率: 83.1096 cm^3
• 极化性: 32.822887 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.72
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7