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

• ChemBase编号: 455299
• 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)c(nc[nH]1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H19FN4O/c1-12-15(19-11-18-12)16(22)21-7-5-20(6-8-21)10-13-3-2-4-14(17)9-13/h2-4,9,11H,5-8,10H2,1H3,(H,18,19)
• InChIKey: FLAYKVWABMHDID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.920383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.098195374
• LogD (pH = 7.4): 0.8933162
• Log P: 0.91843414
• 摩尔折射率: 83.2327 cm^3
• 极化性: 31.024975 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.96
• LOG S: -2.23
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3