2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 861638
• 分子式: C18H21F3N6O2S
• 平均质量: 442.4585496
• 单一同位素质量: 442.1398796
• SMILES: n1c([nH]nc1)SCCNC(=O)CC1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C18H21F3N6O2S/c19-18(20,21)13-4-2-1-3-12(13)10-27-7-5-23-16(29)14(27)9-15(28)22-6-8-30-17-24-11-25-26-17/h1-4,11,14H,5-10H2,(H,22,28)(H,23,29)(H,24,25,26)
• InChIKey: HUBFGKQEYJFJNH-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-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]acetamide
• 别名: 2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 7.413639
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9947288
• LogD (pH = 7.4): 1.0383419
• Log P: 1.1809705
• 摩尔折射率: 108.043 cm^3
• 极化性: 39.917934 Å^3
• 极化表面积: 103.01 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: 3
• Log P: 2.66
• LOG S: -2.07
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8