3-benzyl-4-(2,4,5-trifluorobenzoyl)piperazin-2-one

• ChemBase编号: 591095
• 分子式: C18H15F3N2O2
• 平均质量: 348.3191096
• 单一同位素质量: 348.10856239
• SMILES: C(=O)(c1c(cc(c(c1)F)F)F)N1C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C18H15F3N2O2/c19-13-10-15(21)14(20)9-12(13)18(25)23-7-6-22-17(24)16(23)8-11-4-2-1-3-5-11/h1-5,9-10,16H,6-8H2,(H,22,24)
• InChIKey: GJBNTKHFDXKTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-(2,4,5-trifluorobenzoyl)piperazin-2-one
• IUPAC传统名: 3-benzyl-4-(2,4,5-trifluorobenzoyl)piperazin-2-one
• 别名: 3-benzyl-4-(2,4,5-trifluorobenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.941594
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6476264
• LogD (pH = 7.4): 2.6476154
• Log P: 2.6476264
• 摩尔折射率: 85.5264 cm^3
• 极化性: 31.612692 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.09
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3