1-[(3-fluorophenyl)methyl]-4-(1-methyl-1H-imidazole-5-carbonyl)piperazine

• ChemBase编号: 381575
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)n(cnc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cncn1C
• InChI: InChI=1S/C16H19FN4O/c1-19-12-18-10-15(19)16(22)21-7-5-20(6-8-21)11-13-3-2-4-14(17)9-13/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: JJSDFEORZNSUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(1-methyl-1H-imidazole-5-carbonyl)piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(3-methylimidazole-4-carbonyl)piperazine
• 别名: 1-(3-fluorobenzyl)-4-[(1-methyl-1H-imidazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24993946
• LogD (pH = 7.4): 0.9881726
• Log P: 1.01074
• 摩尔折射率: 83.5379 cm^3
• 极化性: 31.020012 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3