N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 552739
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)CCCC1)CC(=O)N(Cc1cc(c(cc1)OC)OCC)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C18H26N2O4/c1-4-24-16-11-14(8-9-15(16)23-3)12-19(2)18(22)13-20-10-6-5-7-17(20)21/h8-9,11H,4-7,10,12-13H2,1-3H3
• InChIKey: SAOQKZLJUFOOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(3-ethoxy-4-methoxyphenyl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(3-ethoxy-4-methoxybenzyl)-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.465944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9729668
• LogD (pH = 7.4): 0.9729668
• Log P: 0.9729668
• 摩尔折射率: 91.7434 cm^3
• 极化性: 35.483616 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7