N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1,4-dimethylpiperazin-2-yl)acetamide

• ChemBase编号: 594763
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(c(CNC(=O)CC2N(CCN(C2)C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1cccnc1Oc1ccc(cc1F)F)C
• InChI: InChI=1S/C20H24F2N4O2/c1-25-8-9-26(2)16(13-25)11-19(27)24-12-14-4-3-7-23-20(14)28-18-6-5-15(21)10-17(18)22/h3-7,10,16H,8-9,11-13H2,1-2H3,(H,24,27)
• InChIKey: PNQGWYGUMGJQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1,4-dimethylpiperazin-2-yl)acetamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(1,4-dimethylpiperazin-2-yl)acetamide
• 别名: N-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}-2-(1,4-dimethyl-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.947254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8352014
• LogD (pH = 7.4): 0.89871675
• Log P: 2.1157348
• 摩尔折射率: 102.6541 cm^3
• 极化性: 39.229343 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.58
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6