4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 686495
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: C1(=O)N(CCN(C1C)Cc1cc(C(F)(F)F)c(cc1)F)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc(c(c1)C(F)(F)F)F)C
• InChI: InChI=1S/C17H22F4N2O/c1-11(2)9-23-7-6-22(12(3)16(23)24)10-13-4-5-15(18)14(8-13)17(19,20)21/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: DUSVPNLIFSFXNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[4-fluoro-3-(trifluoromethyl)benzyl]-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6044319
• LogD (pH = 7.4): 3.6938603
• Log P: 3.6951282
• 摩尔折射率: 84.7601 cm^3
• 极化性: 31.542576 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.61
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5