2-({1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1,4-dimethylpiperazine

• ChemBase编号: 491894
• 分子式: C16H22FN5
• 平均质量: 303.3777832
• 单一同位素质量: 303.18592395
• SMILES: c1(n(ncn1)Cc1ccc(F)cc1)CC1N(CCN(C1)C)C
• Canonical SMILES: CN1CCN(CC1Cc1ncnn1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C16H22FN5/c1-20-7-8-21(2)15(11-20)9-16-18-12-19-22(16)10-13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3
• InChIKey: MGBAROPDRAWSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-1,4-dimethylpiperazine
• IUPAC传统名: 2-({2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}methyl)-1,4-dimethylpiperazine
• 别名: 2-{[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]methyl}-1,4-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7235717
• LogD (pH = 7.4): 1.0406759
• Log P: 1.7402239
• 摩尔折射率: 97.2539 cm^3
• 极化性: 32.39985 Å^3
• 极化表面积: 37.19 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: 0.59
• LOG S: -0.91
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4