N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(4-ethylpiperazin-1-yl)acetamide

• ChemBase编号: 626361
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CN2CCN(CC2)CC)cccn1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C22H30N4O2/c1-4-25-11-13-26(14-12-25)16-20(27)24-15-19-9-6-10-23-22(19)28-21-17(2)7-5-8-18(21)3/h5-10H,4,11-16H2,1-3H3,(H,24,27)
• InChIKey: ZEOQUVPNEYGTCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(4-ethylpiperazin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-2-(4-ethylpiperazin-1-yl)acetamide
• 别名: N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-2-(4-ethyl-1-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.176664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56840694
• LogD (pH = 7.4): 2.3145726
• Log P: 2.917202
• 摩尔折射率: 112.6827 cm^3
• 极化性: 43.39799 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: 2.57
• LOG S: -2.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6