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

• ChemBase编号: 331598
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CN(C(=O)CCC(F)(F)F)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c1-24-13-4-2-12(3-5-13)10-20-8-9-21(11-15(20)23)14(22)6-7-16(17,18)19/h2-5H,6-11H2,1H3
• InChIKey: HFRGEJAIYNEWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416962
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2659996
• LogD (pH = 7.4): 1.2659996
• Log P: 1.2659996
• 摩尔折射率: 81.0775 cm^3
• 极化性: 30.492918 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6