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

• ChemBase编号: 736986
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: c1(C(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)c(c(c(cc1)F)F)F
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C19H17F3N2O3/c1-27-13-4-2-12(3-5-13)10-23-8-9-24(11-16(23)25)19(26)14-6-7-15(20)18(22)17(14)21/h2-7H,8-11H2,1H3
• InChIKey: MWXAPXZWMLKAAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404146
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.213014
• LogD (pH = 7.4): 2.213014
• Log P: 2.213014
• 摩尔折射率: 92.386 cm^3
• 极化性: 34.167526 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4