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

• ChemBase编号: 658940
• 分子式: C19H20F3N3O3
• 平均质量: 395.3756096
• 单一同位素质量: 395.14567618
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1occc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCc1ccco1
• InChI: InChI=1S/C19H20F3N3O3/c20-19(21,22)15-6-2-1-4-13(15)12-25-8-7-23-18(27)16(25)10-17(26)24-11-14-5-3-9-28-14/h1-6,9,16H,7-8,10-12H2,(H,23,27)(H,24,26)
• InChIKey: BATBBLFFALAAJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.004332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3474638
• LogD (pH = 7.4): 1.6386974
• Log P: 1.6440884
• 摩尔折射率: 95.6606 cm^3
• 极化性: 35.893784 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.8
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 7