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

• ChemBase编号: 761732
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(Cc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O3/c1-16-12-17(7-8-20(16)29-3)14-26-11-10-24-22(28)19(26)13-21(27)25(2)15-18-6-4-5-9-23-18/h4-9,12,19H,10-11,13-15H2,1-3H3,(H,24,28)
• InChIKey: CEBKTEPKRMIGGA-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-methyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.809564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26017022
• LogD (pH = 7.4): 1.1147288
• Log P: 1.1492189
• 摩尔折射率: 111.018 cm^3
• 极化性: 43.092197 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.93
• LOG S: -1.18
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6