2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 449632
• 分子式: C17H22F3N3O3
• 平均质量: 373.3700896
• 单一同位素质量: 373.16132624
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(OC(F)(F)F)cccc1)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O3/c1-11(2)23-8-7-21-16(25)13(23)9-15(24)22-10-12-5-3-4-6-14(12)26-17(18,19)20/h3-6,11,13H,7-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: UAJNOXHMGJRVOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-[2-(trifluoromethoxy)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.101694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60512066
• LogD (pH = 7.4): 2.0177503
• Log P: 2.1860147
• 摩尔折射率: 84.9211 cm^3
• 极化性: 33.831867 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -2.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5