N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 335366
• 分子式: C20H20F3N5O2S
• 平均质量: 451.4653096
• 单一同位素质量: 451.12898057
• SMILES: c12nc(cn1ccs2)CNC(=O)CC1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C20H20F3N5O2S/c21-20(22,23)15-4-2-1-3-13(15)11-27-6-5-24-18(30)16(27)9-17(29)25-10-14-12-28-7-8-31-19(28)26-14/h1-4,7-8,12,16H,5-6,9-11H2,(H,24,30)(H,25,29)
• InChIKey: ODABYAPVYWEIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.210166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1748606
• LogD (pH = 7.4): 1.4796892
• Log P: 1.4853185
• 摩尔折射率: 120.2019 cm^3
• 极化性: 40.71472 Å^3
• 极化表面积: 78.74 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.58
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 6