2-{4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 391203
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(c2nccnc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C20H23FN4O/c1-19(2)14-20(19,15-3-5-16(21)6-4-15)18(26)25-11-9-24(10-12-25)17-13-22-7-8-23-17/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: AHFPBPFUUTVJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperazin-1-yl}pyrazine
• 别名: 2-(4-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5136912
• LogD (pH = 7.4): 2.5137975
• Log P: 2.513799
• 摩尔折射率: 98.0429 cm^3
• 极化性: 37.101444 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.92
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3