2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase编号: 336198
• 分子式: C20H24FN5O3
• 平均质量: 401.4346632
• 单一同位素质量: 401.18631787
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nccnc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C20H24FN5O3/c1-29-16-3-2-14(17(21)10-16)13-26-9-8-25-20(28)18(26)11-19(27)24-5-4-15-12-22-6-7-23-15/h2-3,6-7,10,12,18H,4-5,8-9,11,13H2,1H3,(H,24,27)(H,25,28)
• InChIKey: WCNGONAOCIDNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(pyrazin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.890543
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6539566
• LogD (pH = 7.4): -0.42960954
• Log P: -0.42583627
• 摩尔折射率: 103.839 cm^3
• 极化性: 40.159523 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: 0.74
• LOG S: -1.33
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7