1-(4-fluorophenyl)-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 716366
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C21H22FN5O/c1-16-4-2-3-5-17(16)14-27-15-20(23-24-27)21(28)26-12-10-25(11-13-26)19-8-6-18(22)7-9-19/h2-9,15H,10-14H2,1H3
• InChIKey: WWDPEEUZRZLPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine
• 别名: 1-(4-fluorophenyl)-4-{[1-(2-methylbenzyl)-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): 3.8219724
• LogD (pH = 7.4): 3.8228972
• Log P: 3.822909
• 摩尔折射率: 118.237 cm^3
• 极化性: 39.267868 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -5.69
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4