2-(dimethylamino)-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 686653
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: N1(C(CNC(=O)C(c2c(C)cccc2)N(C)C)(C)C)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(CNC(=O)C(c1ccccc1C)N(C)C)(C)C
• InChI: InChI=1S/C21H36N4O/c1-7-24-12-14-25(15-13-24)21(3,4)16-22-20(26)19(23(5)6)18-11-9-8-10-17(18)2/h8-11,19H,7,12-16H2,1-6H3,(H,22,26)
• InChIKey: NMKGVNDJTFUBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(4-ethyl-1-piperazinyl)-2-methylpropyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.8576565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2538035
• LogD (pH = 7.4): 1.069758
• Log P: 2.4544609
• 摩尔折射率: 110.0655 cm^3
• 极化性: 42.95389 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 1.93
• LOG S: -3.48
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7