3-methyl-1-[(3-methylphenyl)methyl]-4-(4,4,4-trifluorobutanoyl)piperazin-2-one

• ChemBase编号: 743039
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C(C(=O)N(Cc2cc(ccc2)C)CC1)C)C(=O)CCC(F)(F)F
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-12-4-3-5-14(10-12)11-21-8-9-22(13(2)16(21)24)15(23)6-7-17(18,19)20/h3-5,10,13H,6-9,11H2,1-2H3
• InChIKey: QAOYNFCTYLYVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-4-(4,4,4-trifluorobutanoyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-4-(4,4,4-trifluorobutanoyl)piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-(4,4,4-trifluorobutanoyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5058565
• LogD (pH = 7.4): 2.5058565
• Log P: 2.5058565
• 摩尔折射率: 84.1494 cm^3
• 极化性: 31.486734 Å^3
• 极化表面积: 40.62 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: 2.81
• LOG S: -4.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4