2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase编号: 592970
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(C(F)(F)F)cc1)Cc1c(C)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C)NCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O2/c1-15-4-2-3-5-17(15)14-28-11-10-26-21(30)19(28)12-20(29)27-13-16-6-8-18(9-7-16)22(23,24)25/h2-9,19H,10-14H2,1H3,(H,26,30)(H,27,29)
• InChIKey: MXRFLINRVFOITB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• 别名: 2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[4-(trifluoromethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.872771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7164978
• LogD (pH = 7.4): 2.985974
• Log P: 3.097263
• 摩尔折射率: 108.3109 cm^3
• 极化性: 40.64492 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.15
• LOG S: -3.07
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6