2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 689261
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(ccc1)C)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1cccc(n1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-6-3-4-8-17(15)14-25-11-10-22-21(27)19(25)12-20(26)23-13-18-9-5-7-16(2)24-18/h3-9,19H,10-14H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: HMJYFCBFFPGKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.95377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1814079
• LogD (pH = 7.4): 1.113498
• Log P: 1.2145844
• 摩尔折射率: 104.2496 cm^3
• 极化性: 40.494774 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -2.04
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6