1-[(4-methylphenyl)methyl]-4-(2,3,6-trifluorobenzoyl)piperazin-2-one

• ChemBase编号: 583497
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)C)CC2)c(c(ccc1F)F)F
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H17F3N2O2/c1-12-2-4-13(5-3-12)10-23-8-9-24(11-16(23)25)19(26)17-14(20)6-7-15(21)18(17)22/h2-7H,8-11H2,1H3
• InChIKey: XYMDGXDWLQGLPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404083
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8841064
• LogD (pH = 7.4): 2.8841064
• Log P: 2.8841064
• 摩尔折射率: 90.964 cm^3
• 极化性: 33.35941 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: 1.11
• LOG S: -2.79
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3