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

• ChemBase编号: 654014
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cncc1)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1ccncc1C
• InChI: InChI=1S/C21H25FN4O3/c1-14-11-23-6-5-15(14)12-25-20(27)10-19-21(28)24-7-8-26(19)13-16-3-4-17(29-2)9-18(16)22/h3-6,9,11,19H,7-8,10,12-13H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: TYWRDSYQSSYCAE-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-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.124356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48130262
• LogD (pH = 7.4): 0.97760963
• Log P: 0.98677295
• 摩尔折射率: 106.8599 cm^3
• 极化性: 40.943817 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -1.73
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6