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

• ChemBase编号: 711071
• 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)NCc1cnccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCc1cccnc1
• InChI: InChI=1S/C20H23FN4O3/c1-28-16-5-4-15(17(21)9-16)13-25-8-7-23-20(27)18(25)10-19(26)24-12-14-3-2-6-22-11-14/h2-6,9,11,18H,7-8,10,12-13H2,1H3,(H,23,27)(H,24,26)
• InChIKey: LQIAYPXVSQGJEA-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-3-ylmethyl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.001893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17901246
• LogD (pH = 7.4): 0.4686998
• Log P: 0.47335154
• 摩尔折射率: 101.8187 cm^3
• 极化性: 39.184788 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: -1.31
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6