1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 864131
• 分子式: C21H25FN2OS
• 平均质量: 372.4994032
• 单一同位素质量: 372.16716265
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCN(Cc2sccc2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1(C)C)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H25FN2OS/c1-20(2)15-21(20,17-7-3-4-8-18(17)22)19(25)24-11-9-23(10-12-24)14-16-6-5-13-26-16/h3-8,13H,9-12,14-15H2,1-2H3
• InChIKey: MTCZBFKTIHAOBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7895856
• LogD (pH = 7.4): 4.005145
• Log P: 4.1009207
• 摩尔折射率: 103.0472 cm^3
• 极化性: 39.759308 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4