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

• ChemBase编号: 496922
• 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)NCc3cc(F)ccc3)CC2)ncccn1
• Canonical SMILES: O=C(NCc1cccc(c1)F)COc1ccc(cc1CN1CCN(CC1)c1ncccn1)c1cccs1
• InChI: InChI=1S/C28H28FN5O2S/c29-24-5-1-4-21(16-24)18-32-27(35)20-36-25-8-7-22(26-6-2-15-37-26)17-23(25)19-33-11-13-34(14-12-33)28-30-9-3-10-31-28/h1-10,15-17H,11-14,18-20H2,(H,32,35)
• InChIKey: BJYDMEDKPUUURE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.709607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9626749
• LogD (pH = 7.4): 4.3014317
• Log P: 4.436752
• 摩尔折射率: 143.8814 cm^3
• 极化性: 55.523533 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.37
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 9