N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 704504
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: COCCN(C(=O)COc1ccc(cc1)C(=O)CC)C1CCN(CC1)C
• InChI: InChI=1S/C20H30N2O4/c1-4-19(23)16-5-7-18(8-6-16)26-15-20(24)22(13-14-25-3)17-9-11-21(2)12-10-17/h5-8,17H,4,9-15H2,1-3H3
• InChIKey: POQCJMGLVKODNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(4-propanoylphenoxy)acetamide
• 别名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.363386
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6733311
• LogD (pH = 7.4): 0.083673604
• Log P: 1.1719813
• 摩尔折射率: 101.7457 cm^3
• 极化性: 39.540207 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.4
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9