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

• ChemBase编号: 315077
• 分子式: C22H22FN5O3
• 平均质量: 423.4401832
• 单一同位素质量: 423.17066781
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22FN5O3/c1-31-19-4-2-3-17(13-19)21(29)26-9-11-27(12-10-26)22(30)20-15-28(25-24-20)14-16-5-7-18(23)8-6-16/h2-8,13,15H,9-12,14H2,1H3
• InChIKey: WGTNHETVHWPBAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3417647
• LogD (pH = 7.4): 2.341765
• Log P: 2.341765
• 摩尔折射率: 124.1022 cm^3
• 极化性: 41.781406 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.91
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4