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

• ChemBase编号: 430440
• 分子式: C19H22F3N5O2
• 平均质量: 409.4054896
• 单一同位素质量: 409.17255963
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1nccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCn1cccn1
• InChI: InChI=1S/C19H22F3N5O2/c20-19(21,22)15-5-2-1-4-14(15)13-26-10-7-24-18(29)16(26)12-17(28)23-8-11-27-9-3-6-25-27/h1-6,9,16H,7-8,10-13H2,(H,23,28)(H,24,29)
• InChIKey: RUDRXEHPKNYSNC-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-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.449629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7571768
• LogD (pH = 7.4): 1.0826759
• Log P: 1.0889496
• 摩尔折射率: 111.6495 cm^3
• 极化性: 37.661247 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.36
• LOG S: -1.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7