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

• ChemBase编号: 515061
• 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(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-13-2-4-14(5-3-13)11-24-8-9-25(12-18(24)27)17(26)10-15-6-7-16(21)20(23)19(15)22/h2-7H,8-12H2,1H3
• InChIKey: QWKGSZQMQOVGJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416533
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8642719
• LogD (pH = 7.4): 2.8642719
• Log P: 2.8642719
• 摩尔折射率: 95.0154 cm^3
• 极化性: 35.375362 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: -4.22
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4