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

• ChemBase编号: 380396
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(CNC(=O)CN2CCN(CC2)CC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-3-24-11-13-25(14-12-24)16-20(26)23-15-18-8-6-10-22-21(18)27-19-9-5-4-7-17(19)2/h4-10H,3,11-16H2,1-2H3,(H,23,26)
• InChIKey: QEAPIRGDLLYXPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.105327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054983057
• LogD (pH = 7.4): 1.8011496
• Log P: 2.4037805
• 摩尔折射率: 107.6415 cm^3
• 极化性: 41.631645 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: 2.07
• LOG S: -1.92
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6