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

• ChemBase编号: 593534
• 分子式: C18H20F3N5O2
• 平均质量: 395.3789096
• 单一同位素质量: 395.15690957
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCc1ncc[nH]1
• InChI: InChI=1S/C18H20F3N5O2/c19-18(20,21)13-3-1-2-12(8-13)11-26-7-6-24-17(28)14(26)9-16(27)25-10-15-22-4-5-23-15/h1-5,8,14H,6-7,9-11H2,(H,22,23)(H,24,28)(H,25,27)
• InChIKey: WQFHDJPPUDAORD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.5515 cm^3
• 极化性: 35.849453 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.818934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34882706
• LogD (pH = 7.4): 0.50912446
• Log P: 0.5385382

Provided by Chembridge

• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.91