2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide

• ChemBase编号: 612764
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N(C)C
• InChI: InChI=1S/C16H22FN3O3/c1-19(2)15(21)9-14-16(22)18-6-7-20(14)10-11-4-5-12(23-3)8-13(11)17/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,18,22)
• InChIKey: ZXFWOLMZSOVZPP-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,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 13.192974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08759111
• LogD (pH = 7.4): 0.1853464
• Log P: 0.19022693
• 摩尔折射率: 84.2597 cm^3
• 极化性: 32.354042 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.24
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5