1-[(3,5-dimethylphenyl)methyl]-4-(2,3,4-trifluorobenzoyl)piperazin-2-one

• ChemBase编号: 652533
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)c(c(c(cc1)F)F)F
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-12-7-13(2)9-14(8-12)10-24-5-6-25(11-17(24)26)20(27)15-3-4-16(21)19(23)18(15)22/h3-4,7-9H,5-6,10-11H2,1-2H3
• InChIKey: FQGLSZWKTDKEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(2,3,4-trifluorobenzoyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2,3,4-trifluorobenzoyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(2,3,4-trifluorobenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404142
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.397528
• LogD (pH = 7.4): 3.397528
• Log P: 3.397528
• 摩尔折射率: 96.0052 cm^3
• 极化性: 35.102818 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: 2.01
• LOG S: -3.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3