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

• ChemBase编号: 777165
• 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(c(cc2)F)F)F)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H17F3N2O2/c1-12-4-2-3-5-15(12)24-9-8-23(11-17(24)26)16(25)10-13-6-7-14(20)19(22)18(13)21/h2-7H,8-11H2,1H3
• InChIKey: BMIPWLYODOWYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300913
• 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: 33.545685 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: 2.69
• LOG S: -4.14
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3