2-(4-fluorophenyl)-2-(piperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 848341
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)C(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(CC1)c1cnccn1)N1CCCCC1
• InChI: InChI=1S/C21H26FN5O/c22-18-6-4-17(5-7-18)20(26-10-2-1-3-11-26)21(28)27-14-12-25(13-15-27)19-16-23-8-9-24-19/h4-9,16,20H,1-3,10-15H2
• InChIKey: QHCORHAKFNOEOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-(piperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-(piperidin-1-yl)-1-[4-(pyrazin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-{4-[(4-fluorophenyl)(piperidin-1-yl)acetyl]piperazin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36324677
• LogD (pH = 7.4): 1.8934296
• Log P: 2.1354122
• 摩尔折射率: 106.9529 cm^3
• 极化性: 40.465744 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.96
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4