2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 490733
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: C(C1N(Cc2c(OC)cccc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C20H25N5O3/c1-24(14-16-12-21-7-8-22-16)19(26)11-17-20(27)23-9-10-25(17)13-15-5-3-4-6-18(15)28-2/h3-8,12,17H,9-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: JONNTFLXBWNFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[1-(2-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -0.97
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 0.47

JChem

• 摩尔折射率: 103.8199 cm^3
• 极化性: 40.44754 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.624478
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2155979
• LogD (pH = 7.4): -0.59959304
• Log P: -0.58187485