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

• ChemBase编号: 455337
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C21H26F3N5O2/c1-3-28-10-8-25-18(28)14-27(2)19(30)12-17-20(31)26-9-11-29(17)13-15-6-4-5-7-16(15)21(22,23)24/h4-8,10,17H,3,9,11-14H2,1-2H3,(H,26,31)
• InChIKey: PSBDPWAKBRBHFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.571679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43102762
• LogD (pH = 7.4): 1.3184832
• Log P: 1.3426983
• 摩尔折射率: 110.0935 cm^3
• 极化性: 41.228535 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -1.19
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6