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

• ChemBase编号: 507606
• 分子式: C21H23F3N4O3
• 平均质量: 436.4275296
• 单一同位素质量: 436.17222528
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOc1cnccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCOc1cccnc1
• InChI: InChI=1S/C21H23F3N4O3/c22-21(23,24)16-4-1-3-15(11-16)14-28-9-7-27-20(30)18(28)12-19(29)26-8-10-31-17-5-2-6-25-13-17/h1-6,11,13,18H,7-10,12,14H2,(H,26,29)(H,27,30)
• InChIKey: OMLSFUWNUPVALQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.347582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9655377
• LogD (pH = 7.4): 1.2804824
• Log P: 1.2857459
• 摩尔折射率: 107.0524 cm^3
• 极化性: 40.611042 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.6
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8