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

• ChemBase编号: 857579
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCCn1cccn1
• InChI: InChI=1S/C20H24F3N5O2/c21-20(22,23)16-5-1-4-15(12-16)14-27-11-8-25-19(30)17(27)13-18(29)24-6-2-9-28-10-3-7-26-28/h1,3-5,7,10,12,17H,2,6,8-9,11,13-14H2,(H,24,29)(H,25,30)
• InChIKey: GSIAOBFHMSVUBP-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-[3-(1H-pyrazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[3-(pyrazol-1-yl)propyl]acetamide
• 别名: 2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.550975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89785695
• LogD (pH = 7.4): 1.144624
• Log P: 1.1489093
• 摩尔折射率: 116.5149 cm^3
• 极化性: 39.47965 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.02
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8