2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 377517
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)20-10-8-19(9-11-20)12-13-28-22(31)17-21-23(32)29-14-16-30(21)15-4-7-18-5-2-1-3-6-18/h1-11,21H,12-17H2,(H,28,31)(H,29,32)/b7-4+
• InChIKey: QQFDNBWVORRANT-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.919196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7886176
• LogD (pH = 7.4): 3.4613614
• Log P: 3.4824188
• 摩尔折射率: 118.3433 cm^3
• 极化性: 44.200512 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: 4.52
• LOG S: -4.58
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8