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

• ChemBase编号: 357045
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N(CCOC)CC
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1F)CC
• InChI: InChI=1S/C18H26FN3O3/c1-3-21(10-11-25-2)17(23)12-16-18(24)20-8-9-22(16)13-14-6-4-5-7-15(14)19/h4-7,16H,3,8-13H2,1-2H3,(H,20,24)
• InChIKey: MAIZBEODJXEIDK-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-(2-methoxyethyl)acetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide
• 别名: N-ethyl-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.589456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25564983
• LogD (pH = 7.4): 0.6494683
• Log P: 0.65773064
• 摩尔折射率: 93.5886 cm^3
• 极化性: 36.032322 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8