N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 552463
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCCC1)CC(=O)NC(c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C17H24N2O4/c1-12(13-7-8-14(22-2)15(10-13)23-3)18-16(20)11-19-9-5-4-6-17(19)21/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,18,20)
• InChIKey: KBHYICXQNJBJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.054084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8090578
• LogD (pH = 7.4): 0.8090577
• Log P: 0.80905783
• 摩尔折射率: 86.5169 cm^3
• 极化性: 33.64749 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6