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

• ChemBase编号: 717050
• 分子式: C21H26F2N4O2
• 平均质量: 404.4535464
• 单一同位素质量: 404.20238253
• SMILES: c1(c(Oc2c(CNC(=O)CC3N(CCN(C3)C)C)cccn2)ccc(c1F)C)F
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCc1cccnc1Oc1ccc(c(c1F)F)C)C
• InChI: InChI=1S/C21H26F2N4O2/c1-14-6-7-17(20(23)19(14)22)29-21-15(5-4-8-24-21)12-25-18(28)11-16-13-26(2)9-10-27(16)3/h4-8,16H,9-13H2,1-3H3,(H,25,28)
• InChIKey: WRFJVTPJZPSQRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32175016
• LogD (pH = 7.4): 1.4121758
• Log P: 2.6291564
• 摩尔折射率: 107.6953 cm^3
• 极化性: 40.986465 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: 1.66
• LOG S: -3.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6