N-ethyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase编号: 818589
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)C
• InChI: InChI=1S/C16H22FN3O2/c1-3-19(2)15(21)10-14-16(22)18-8-9-20(14)11-12-6-4-5-7-13(12)17/h4-7,14H,3,8-11H2,1-2H3,(H,18,22)
• InChIKey: RUEUZDJBOKMIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: N-ethyl-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.5546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.268575
• LogD (pH = 7.4): 0.6953381
• Log P: 0.70470613
• 摩尔折射率: 82.5451 cm^3
• 极化性: 31.642057 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4