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

• ChemBase编号: 415510
• 分子式: C22H23F4N3O2
• 平均质量: 437.4305328
• 单一同位素质量: 437.17263987
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1ccc(cc1)F)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23F4N3O2/c1-28(13-15-6-8-17(23)9-7-15)20(30)12-19-21(31)27-10-11-29(19)14-16-4-2-3-5-18(16)22(24,25)26/h2-9,19H,10-14H2,1H3,(H,27,31)
• InChIKey: CIXIYJOXSHFATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33272
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5647414
• LogD (pH = 7.4): 2.9423919
• Log P: 2.9502199
• 摩尔折射率: 108.3828 cm^3
• 极化性: 40.487392 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: -1.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6