1-phenyl-4-[(2,3,4-trifluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 564331
• 分子式: C17H15F3N2O
• 平均质量: 320.3090096
• 单一同位素质量: 320.11364777
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)F)F)F)CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C17H15F3N2O/c18-14-7-6-12(16(19)17(14)20)10-21-8-9-22(15(23)11-21)13-4-2-1-3-5-13/h1-7H,8-11H2
• InChIKey: DCAAEDHYRSRTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-[(2,3,4-trifluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-phenyl-4-[(2,3,4-trifluorophenyl)methyl]piperazin-2-one
• 别名: 1-phenyl-4-(2,3,4-trifluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53281
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9275439
• LogD (pH = 7.4): 2.9473166
• Log P: 2.9475746
• 摩尔折射率: 80.7587 cm^3
• 极化性: 30.192698 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.64
• LOG S: -3.79
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3