1-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 496450
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN5O2/c1-12(23)20-6-8-21(9-7-20)16(24)15-11-22(19-18-15)10-13-4-2-3-5-14(13)17/h2-5,11H,6-10H2,1H3
• InChIKey: ZHEKQRGOCOAEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6452616
• LogD (pH = 7.4): 0.64526176
• Log P: 0.64526176
• 摩尔折射率: 96.9685 cm^3
• 极化性: 31.764727 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.05
• LOG S: -1.48
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3