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

• ChemBase编号: 660699
• 分子式: C22H27FN4O3
• 平均质量: 414.4731832
• 单一同位素质量: 414.20671896
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1cnccc1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H27FN4O3/c1-30-18-7-6-17(19(23)12-18)15-27-11-10-26-22(29)20(27)13-21(28)25-9-3-5-16-4-2-8-24-14-16/h2,4,6-8,12,14,20H,3,5,9-11,13,15H2,1H3,(H,25,28)(H,26,29)
• InChIKey: QOVGGOHDHMTUGF-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-(pyridin-3-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yl)propyl]acetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.125946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88601166
• LogD (pH = 7.4): 1.2014816
• Log P: 1.2065815
• 摩尔折射率: 111.1747 cm^3
• 极化性: 42.854412 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.08
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8