2-(4-ethylpiperazin-1-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 836352
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(c(CNC(=O)CN2CCN(CC2)CC)cccn1)Oc1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-2-24-10-12-25(13-11-24)15-19(26)23-14-16-6-5-9-22-20(16)27-18-8-4-3-7-17(18)21/h3-9H,2,10-15H2,1H3,(H,23,26)
• InChIKey: KDWDFKCAYLWJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.351671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31568187
• LogD (pH = 7.4): 1.4304656
• Log P: 2.033061
• 摩尔折射率: 102.8167 cm^3
• 极化性: 39.524418 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6