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

• ChemBase编号: 673410
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: N1(C(=O)Cc2c(c(c(cc2)F)F)F)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-12-3-6-15(7-4-12)25-10-13(2)24(11-18(25)27)17(26)9-14-5-8-16(21)20(23)19(14)22/h3-8,13H,9-11H2,1-2H3
• InChIKey: XUQAEVHLAVJTQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-[2-(2,3,4-trifluorophenyl)acetyl]piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-[(2,3,4-trifluorophenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294026
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.214332
• LogD (pH = 7.4): 3.214332
• Log P: 3.214332
• 摩尔折射率: 94.5992 cm^3
• 极化性: 35.3659 Å^3
• 极化表面积: 40.62 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: 3.18
• LOG S: -4.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3