4-[2-(2,3-difluorophenyl)acetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 541317
• 分子式: C20H20F2N2O2
• 平均质量: 358.3818064
• 单一同位素质量: 358.14928433
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N2O2/c1-14-4-2-5-15(10-14)12-23-8-9-24(13-19(23)26)18(25)11-16-6-3-7-17(21)20(16)22/h2-7,10H,8-9,11-13H2,1H3
• InChIKey: WERYSWZJPSPCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-difluorophenyl)acetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2,3-difluorophenyl)acetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(2,3-difluorophenyl)acetyl]-1-(3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.41653
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7215698
• LogD (pH = 7.4): 2.7215698
• Log P: 2.7215698
• 摩尔折射率: 94.799 cm^3
• 极化性: 35.62548 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: 2.66
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4