2-(1,4-dimethylpiperazin-2-yl)-N-{[(2-methylphenyl)carbamoyl]methyl}acetamide

• ChemBase编号: 543890
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(CC(=O)NCC(=O)Nc2c(C)cccc2)CN(CC1)C)C
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCC(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C17H26N4O2/c1-13-6-4-5-7-15(13)19-17(23)11-18-16(22)10-14-12-20(2)8-9-21(14)3/h4-7,14H,8-12H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: IXKKQTHKBSMWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-{[(2-methylphenyl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-{[(2-methylphenyl)carbamoyl]methyl}acetamide
• 别名: N~2~-[(1,4-dimethyl-2-piperazinyl)acetyl]-N~1~-(2-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.109676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3362336
• LogD (pH = 7.4): -0.6153549
• Log P: 0.6544922
• 摩尔折射率: 92.6144 cm^3
• 极化性: 35.23832 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: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -1.46
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5