2-(2,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]acetamide

• ChemBase编号: 864643
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(CC(=O)NCC2CCN(CC2)C)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)NCC1CCN(CC1)C)OC
• InChI: InChI=1S/C17H26N2O3/c1-19-8-6-13(7-9-19)12-18-17(20)11-14-10-15(21-2)4-5-16(14)22-3/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,18,20)
• InChIKey: QXZSNHKLVZCUGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.588463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0532038
• LogD (pH = 7.4): -0.5151861
• Log P: 1.1997919
• 摩尔折射率: 87.28 cm^3
• 极化性: 33.939575 Å^3
• 极化表面积: 50.8 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: 1.29
• LOG S: -2.54
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6