4-(2-chloro-5-fluorobenzoyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 539228
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: N1(C(=O)CN(C(=O)c2c(ccc(c2)F)Cl)CC1)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1C)Cl
• InChI: InChI=1S/C18H16ClFN2O2/c1-12-4-2-3-5-16(12)22-9-8-21(11-17(22)23)18(24)14-10-13(20)6-7-15(14)19/h2-7,10H,8-9,11H2,1H3
• InChIKey: IBJGTFTWBFGWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-5-fluorobenzoyl)-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-chloro-5-fluorobenzoyl)-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(2-chloro-5-fluorobenzoyl)-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290194
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1362326
• LogD (pH = 7.4): 3.1362326
• Log P: 3.1362326
• 摩尔折射率: 90.501 cm^3
• 极化性: 33.952652 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2