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

• ChemBase编号: 430754
• 分子式: C21H29F3N4O3
• 平均质量: 442.4751696
• 单一同位素质量: 442.21917547
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCOCC1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O3/c1-26(8-9-27-10-12-31-13-11-27)19(29)14-18-20(30)25-6-7-28(18)15-16-4-2-3-5-17(16)21(22,23)24/h2-5,18H,6-15H2,1H3,(H,25,30)
• InChIKey: SDVRWXIRNSTRAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.716149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4267126
• LogD (pH = 7.4): 0.8359398
• Log P: 0.8831888
• 摩尔折射率: 110.6474 cm^3
• 极化性: 41.92344 Å^3
• 极化表面积: 65.12 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: 2.88
• LOG S: 0.7
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7