1-(4-methoxyphenyl)-3-methyl-4-(3,3,3-trifluoropropanesulfonyl)piperazin-2-one

• ChemBase编号: 435492
• 分子式: C15H19F3N2O4S
• 平均质量: 380.3825696
• 单一同位素质量: 380.10176276
• SMILES: S(=O)(=O)(N1C(C(=O)N(CC1)c1ccc(cc1)OC)C)CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)S(=O)(=O)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c1-11-14(21)19(12-3-5-13(24-2)6-4-12)8-9-20(11)25(22,23)10-7-15(16,17)18/h3-6,11H,7-10H2,1-2H3
• InChIKey: QBUZPLYDQGWMDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936898
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2525877
• LogD (pH = 7.4): 1.2525876
• Log P: 1.2525877
• 摩尔折射率: 84.3519 cm^3
• 极化性: 32.85111 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.71
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5