4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)butanamide

• ChemBase编号: 329760
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N(C(=O)CCCc1cc(c(cc1)OCC)C)(C1CCN(CC1)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N(C1CCN(CC1)C)C
• InChI: InChI=1S/C20H32N2O2/c1-5-24-19-10-9-17(15-16(19)2)7-6-8-20(23)22(4)18-11-13-21(3)14-12-18/h9-10,15,18H,5-8,11-14H2,1-4H3
• InChIKey: LPQATHGHUITWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.04102548
• LogD (pH = 7.4): 1.6995326
• Log P: 2.8799052
• 摩尔折射率: 99.8873 cm^3
• 极化性: 38.72134 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.51
• LOG S: -3.77
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7