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

• ChemBase编号: 486374
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1ccccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCCc1ccccc1
• InChI: InChI=1S/C23H26F3N3O2/c24-23(25,26)19-11-5-4-10-18(19)16-29-14-13-28-22(31)20(29)15-21(30)27-12-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,20H,6,9,12-16H2,(H,27,30)(H,28,31)
• InChIKey: GWXSEMBFIVWTDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.638466
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.985438
• LogD (pH = 7.4): 3.3108158
• Log P: 3.3170717
• 摩尔折射率: 112.6257 cm^3
• 极化性: 42.54754 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.26
• LOG S: -3.13
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8