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

• ChemBase编号: 535589
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: C1(CC(=O)N(Cc2cc(C(F)(F)F)ccc2)C)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)C(F)(F)F)C)C(C)C
• InChI: InChI=1S/C18H24F3N3O2/c1-12(2)24-8-7-22-17(26)15(24)10-16(25)23(3)11-13-5-4-6-14(9-13)18(19,20)21/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,26)
• InChIKey: GZWNNNNMKKENJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26459652
• LogD (pH = 7.4): 1.6845546
• Log P: 1.8564277
• 摩尔折射率: 92.7212 cm^3
• 极化性: 34.887413 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -1.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4