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

• ChemBase编号: 404807
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCc1ccccc1
• InChI: InChI=1S/C22H24F3N3O2/c23-22(24,25)18-8-4-7-17(13-18)15-28-12-11-27-21(30)19(28)14-20(29)26-10-9-16-5-2-1-3-6-16/h1-8,13,19H,9-12,14-15H2,(H,26,29)(H,27,30)
• InChIKey: IZFJNCIUSKFMSB-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-phenylethyl)acetamide
• IUPAC传统名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.667517
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6215901
• LogD (pH = 7.4): 2.868226
• Log P: 2.872503
• 摩尔折射率: 108.0247 cm^3
• 极化性: 40.71984 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -3.54
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7