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

• ChemBase编号: 583561
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CCNC(=O)C1CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C20H25N5O3/c1-28-18-5-3-2-4-15(18)14-25-11-10-24-20(27)17(25)12-19(26)23-7-6-16-13-21-8-9-22-16/h2-5,8-9,13,17H,6-7,10-12,14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: RLVKPQGFOREKKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.657322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2207004
• LogD (pH = 7.4): -0.58723646
• Log P: -0.5685382
• 摩尔折射率: 103.6226 cm^3
• 极化性: 40.448948 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.46
• LOG S: -0.9
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7