1-(4-fluorophenyl)-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}butane-1,4-dione

• ChemBase编号: 788704
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: n1cnn(c1)CCN1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5O2/c19-16-3-1-15(2-4-16)17(25)5-6-18(26)23-10-7-22(8-11-23)9-12-24-14-20-13-21-24/h1-4,13-14H,5-12H2
• InChIKey: NZQKAPKGHNELNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-fluorophenyl)-4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}butane-1,4-dione
• 别名: 1-(4-fluorophenyl)-4-oxo-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}-1-butanone

理论计算性质

JChem

• Acid pKa: 15.00921
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.026671845
• LogD (pH = 7.4): 0.517286
• Log P: 0.5290484
• 摩尔折射率: 107.4027 cm^3
• 极化性: 35.962757 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.32
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7