1-[(3,5-dimethylphenyl)methyl]-4-(2,3,6-trifluorobenzoyl)piperazin-2-one

• ChemBase编号: 404591
• 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(ccc1F)F)F
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1c(F)ccc(c1F)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)18-15(21)3-4-16(22)19(18)23/h3-4,7-9H,5-6,10-11H2,1-2H3
• InChIKey: JXPOPPUNEBNVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(2,3,6-trifluorobenzoyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(2,3,6-trifluorobenzoyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(2,3,6-trifluorobenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40408
• 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: 35.10745 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: 1.57
• LOG S: -3.29
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3