2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 548066
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nc(ccc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C22H28N4O3/c1-15-11-17(7-8-20(15)29-3)14-26-10-9-23-22(28)19(26)12-21(27)24-13-18-6-4-5-16(2)25-18/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,23,28)(H,24,27)
• InChIKey: QJAKIJXXDUOBPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.700501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15111676
• LogD (pH = 7.4): 1.024655
• Log P: 1.056913
• 摩尔折射率: 110.7128 cm^3
• 极化性: 43.01636 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.46
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6