N-(2-acetamidophenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide

• ChemBase编号: 859001
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(Nc1c(NC(=O)C)cccc1)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(Nc1ccccc1NC(=O)C)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H27N5O2/c1-16-6-5-9-22-20(16)14-25-10-12-26(13-11-25)15-21(28)24-19-8-4-3-7-18(19)23-17(2)27/h3-9H,10-15H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: YSQDURAPGDJLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-acetamidophenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-(2-acetamidophenyl)-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide
• 别名: N-[2-(acetylamino)phenyl]-2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 12.322143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1748867
• LogD (pH = 7.4): 1.2284179
• Log P: 1.2889786
• 摩尔折射率: 112.2378 cm^3
• 极化性: 42.077908 Å^3
• 极化表面积: 77.57 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -1.82
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6