1-[(2-fluorophenyl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 520438
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: N1(C(=O)CN(Cc2c(nc[nH]2)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1CN(CCN1Cc1ccccc1F)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H19FN4O/c1-12-15(19-11-18-12)9-20-6-7-21(16(22)10-20)8-13-4-2-3-5-14(13)17/h2-5,11H,6-10H2,1H3,(H,18,19)
• InChIKey: QKWYXXYEDFWXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(2-fluorobenzyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.055335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2121451
• LogD (pH = 7.4): 0.61309886
• Log P: 0.66158676
• 摩尔折射率: 82.5847 cm^3
• 极化性: 31.226624 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4