4,4,4-trifluoro-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]butan-1-one

• ChemBase编号: 687766
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: N1(C(=O)CCC(F)(F)F)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-12-3-5-14(6-4-12)20-9-10-21(13(2)11-20)15(22)7-8-16(17,18)19/h3-6,13H,7-11H2,1-2H3
• InChIKey: GGPVWTUAPXACKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]butan-1-one
• 别名: 2-methyl-4-(4-methylphenyl)-1-(4,4,4-trifluorobutanoyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.406577
• LogD (pH = 7.4): 3.420387
• Log P: 3.420566
• 摩尔折射率: 80.2791 cm^3
• 极化性: 29.520508 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4