N-(2-acetamidophenyl)-2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetamide

• ChemBase编号: 774802
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(c2c(C)cccc2)CC(N(CC(=O)Nc2c(NC(=O)C)cccc2)CC1)C
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-16-8-4-7-11-21(16)26-13-12-25(17(2)14-26)15-22(28)24-20-10-6-5-9-19(20)23-18(3)27/h4-11,17H,12-15H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: RVRLLBDXPNLPRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.3219185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1125267
• LogD (pH = 7.4): 2.9723005
• Log P: 3.0084012
• 摩尔折射率: 115.2216 cm^3
• 极化性: 42.593346 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.99
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5