N-(3-fluoro-2-methylphenyl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide

• ChemBase编号: 333305
• 分子式: C28H28FN5O2S
• 平均质量: 517.6176232
• 单一同位素质量: 517.19477438
• SMILES: c1(N2CCN(Cc3cc(c4sccc4)ccc3OCC(=O)Nc3c(c(F)ccc3)C)CC2)ncccn1
• Canonical SMILES: O=C(Nc1cccc(c1C)F)COc1ccc(cc1CN1CCN(CC1)c1ncccn1)c1cccs1
• InChI: InChI=1S/C28H28FN5O2S/c1-20-23(29)5-2-6-24(20)32-27(35)19-36-25-9-8-21(26-7-3-16-37-26)17-22(25)18-33-12-14-34(15-13-33)28-30-10-4-11-31-28/h2-11,16-17H,12-15,18-19H2,1H3,(H,32,35)
• InChIKey: OIMLFBZEXYUVGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-2-methylphenyl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• IUPAC传统名: N-(3-fluoro-2-methylphenyl)-2-(2-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}-4-(thiophen-2-yl)phenoxy)acetamide
• 别名: N-(3-fluoro-2-methylphenyl)-2-[2-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 12.441555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7691977
• LogD (pH = 7.4): 5.1079464
• Log P: 5.2432685
• 摩尔折射率: 145.8684 cm^3
• 极化性: 55.440334 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -7.07
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8