4-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 394711
• 分子式: C17H22ClFN2O2
• 平均质量: 340.8201832
• 单一同位素质量: 340.13538385
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C17H22ClFN2O2/c1-11(2)10-20-6-7-21(12(3)17(20)23)16(22)8-13-4-5-14(19)9-15(13)18/h4-5,9,11-12H,6-8,10H2,1-3H3
• InChIKey: UZOBIRBLXHGSRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-chloro-4-fluorophenyl)acetyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2-chloro-4-fluorophenyl)acetyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7580855
• LogD (pH = 7.4): 2.7580855
• Log P: 2.7580855
• 摩尔折射率: 87.9717 cm^3
• 极化性: 33.86681 Å^3
• 极化表面积: 40.62 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: 2.54
• LOG S: -3.85
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4