2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 632769
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-29-18-6-4-16(5-7-18)14-26-11-10-24-21(28)19(26)12-20(27)25(2)15-17-13-22-8-9-23-17/h4-9,13,19H,3,10-12,14-15H2,1-2H3,(H,24,28)
• InChIKey: DOMKYVREQJQKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.502005
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98196334
• LogD (pH = 7.4): -0.25015455
• Log P: -0.2250669
• 摩尔折射率: 108.5685 cm^3
• 极化性: 42.284634 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.0
• LOG S: -0.32
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6