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

• ChemBase编号: 839951
• 分子式: C21H25FN4O3
• 平均质量: 400.4466032
• 单一同位素质量: 400.1910689
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C21H25FN4O3/c1-25(13-15-4-3-7-23-12-15)20(27)11-19-21(28)24-8-9-26(19)14-16-5-6-17(29-2)10-18(16)22/h3-7,10,12,19H,8-9,11,13-14H2,1-2H3,(H,24,28)
• InChIKey: WDJLBQDBWYMCLR-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-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.084931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.375598
• LogD (pH = 7.4): 0.691793
• Log P: 0.6970276
• 摩尔折射率: 106.7154 cm^3
• 极化性: 41.01807 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.71
• LOG S: -0.37
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6