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

• ChemBase编号: 401166
• 分子式: C20H24F2N4O2
• 平均质量: 390.4269664
• 单一同位素质量: 390.18673247
• SMILES: c1(c(CNC(=O)CN2CCN(CC2)CC)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N4O2/c1-2-25-8-10-26(11-9-25)14-19(27)24-13-15-4-3-7-23-20(15)28-18-6-5-16(21)12-17(18)22/h3-7,12H,2,8-11,13-14H2,1H3,(H,24,27)
• InChIKey: GYACFKZYJJDHOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17298146
• LogD (pH = 7.4): 1.5731655
• Log P: 2.1757631
• 摩尔折射率: 103.0331 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.39
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6