1-(4-methylphenyl)-4-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 382260
• 分子式: C19H18F3N3O3
• 平均质量: 393.3597296
• 单一同位素质量: 393.13002611
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O3/c1-13-2-5-15(6-3-13)25-9-8-23(12-18(25)28)17(27)11-24-10-14(19(20,21)22)4-7-16(24)26/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: KIMIVHURWSSBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-{2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.251345
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0849669
• LogD (pH = 7.4): 1.0849669
• Log P: 1.0849669
• 摩尔折射率: 96.4067 cm^3
• 极化性: 35.23188 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.96
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4