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

• ChemBase编号: 517238
• 分子式: C22H23F4N3O2
• 平均质量: 437.4305328
• 单一同位素质量: 437.17263987
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cccc(c1)C(F)(F)F)C)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23F4N3O2/c1-28(13-15-4-2-6-17(10-15)22(24,25)26)20(30)12-19-21(31)27-8-9-29(19)14-16-5-3-7-18(23)11-16/h2-7,10-11,19H,8-9,12-14H2,1H3,(H,27,31)
• InChIKey: ZEWRRJNDVDFXIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.634709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3996587
• LogD (pH = 7.4): 2.9363992
• Log P: 2.9502199
• 摩尔折射率: 108.3828 cm^3
• 极化性: 40.48737 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: -2.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6