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

• ChemBase编号: 337217
• 分子式: C20H24FN5O3
• 平均质量: 401.4346632
• 单一同位素质量: 401.18631787
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C20H24FN5O3/c1-25(13-15-11-22-5-6-23-15)19(27)10-18-20(28)24-7-8-26(18)12-14-3-4-16(29-2)9-17(14)21/h3-6,9,11,18H,7-8,10,12-13H2,1-2H3,(H,24,28)
• InChIKey: MPZDARPEGQAQOG-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-methyl-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyrazin-2-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.878873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6663652
• LogD (pH = 7.4): -0.44292697
• Log P: -0.43917292
• 摩尔折射率: 104.0363 cm^3
• 极化性: 40.15815 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -0.74
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6