2-(2,5-dimethylphenyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 653357
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)Cc1c(ccc(c1)C)C
• Canonical SMILES: COCCCN(C(=O)Cc1cc(C)ccc1C)C1CCN(CC1)C
• InChI: InChI=1S/C20H32N2O2/c1-16-6-7-17(2)18(14-16)15-20(23)22(10-5-13-24-4)19-8-11-21(3)12-9-19/h6-7,14,19H,5,8-13,15H2,1-4H3
• InChIKey: QFCGWRDZINUUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(2,5-dimethylphenyl)-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)acetamide
• 别名: 2-(2,5-dimethylphenyl)-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.71

JChem

• 摩尔折射率: 100.4236 cm^3
• 极化性: 38.657745 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5272775
• LogD (pH = 7.4): 1.2297274
• Log P: 2.3180368