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

• ChemBase编号: 699675
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC=C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: C=CCNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C17H22FN3O3/c1-3-6-19-16(22)10-15-17(23)20-7-8-21(15)11-12-4-5-13(24-2)9-14(12)18/h3-5,9,15H,1,6-8,10-11H2,2H3,(H,19,22)(H,20,23)
• InChIKey: MATHIBYUWFPMIY-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-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.216765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45787582
• LogD (pH = 7.4): 0.69377995
• Log P: 0.6978007
• 摩尔折射率: 88.5257 cm^3
• 极化性: 33.936768 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -0.77
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6