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

• ChemBase编号: 663071
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1ccccn1
• InChI: InChI=1S/C20H23FN4O3/c1-28-16-6-5-14(17(21)10-16)13-25-9-8-23-20(27)18(25)11-19(26)24-12-15-4-2-3-7-22-15/h2-7,10,18H,8-9,11-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: PTVYCFOKIRWUCC-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-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.004748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3252219
• LogD (pH = 7.4): 0.55112785
• Log P: 0.55482346
• 摩尔折射率: 101.2965 cm^3
• 极化性: 39.185604 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: 1.52
• LOG S: -1.64
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6