1-[(4-fluorophenyl)methyl]-4-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]piperazin-2-one

• ChemBase编号: 482607
• 分子式: C15H16FN5O2S
• 平均质量: 349.3832432
• 单一同位素质量: 349.100874
• SMILES: n1c(n[nH]c1)SCC(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)CSc1nc[nH]n1
• InChI: InChI=1S/C15H16FN5O2S/c16-12-3-1-11(2-4-12)7-20-5-6-21(8-13(20)22)14(23)9-24-15-17-10-18-19-15/h1-4,10H,5-9H2,(H,17,18,19)
• InChIKey: DHPKOYAPSIFADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-[(1H-1,2,4-triazol-3-ylthio)acetyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.061859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5188919
• LogD (pH = 7.4): 0.5098482
• Log P: 0.5190152
• 摩尔折射率: 90.0324 cm^3
• 极化性: 33.28594 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.48
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5