1-(4-methylphenyl)-4-[2-(2,3,6-trifluorophenyl)acetyl]piperazin-2-one

• ChemBase编号: 603028
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1(C(=O)CN(C(=O)Cc2c(c(ccc2F)F)F)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H17F3N2O2/c1-12-2-4-13(5-3-12)24-9-8-23(11-18(24)26)17(25)10-14-15(20)6-7-16(21)19(14)22/h2-7H,8-11H2,1H3
• InChIKey: UDWWQZOMEQCJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(2,3,6-trifluorophenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(2,3,6-trifluorophenyl)acetyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(2,3,6-trifluorophenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305649
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7977571
• LogD (pH = 7.4): 2.7977571
• Log P: 2.7977571
• 摩尔折射率: 90.1804 cm^3
• 极化性: 33.54708 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: 2.85
• LOG S: -4.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3