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

• ChemBase编号: 593177
• 分子式: C22H23F4N3O2
• 平均质量: 437.4305328
• 单一同位素质量: 437.17263987
• SMILES: C(C1N(Cc2ccc(F)cc2)CCNC1=O)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(cc1)C(F)(F)F)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23F4N3O2/c1-28(13-15-2-6-17(7-3-15)22(24,25)26)20(30)12-19-21(31)27-10-11-29(19)14-16-4-8-18(23)9-5-16/h2-9,19H,10-14H2,1H3,(H,27,31)
• InChIKey: GHAABZLKQDRVAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.450083
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3817172
• LogD (pH = 7.4): 2.9356654
• Log P: 2.9502199
• 摩尔折射率: 108.3828 cm^3
• 极化性: 40.487385 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.03
• LOG S: -2.68
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6