1-[(3-fluorophenyl)methyl]-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazine

• ChemBase编号: 620874
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: n1c(c([nH]c1c1ccccc1)C)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H25FN4/c1-17-21(25-22(24-17)19-7-3-2-4-8-19)16-27-12-10-26(11-13-27)15-18-6-5-9-20(23)14-18/h2-9,14H,10-13,15-16H2,1H3,(H,24,25)
• InChIKey: NTCCUZYPNPPQDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.5201845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5477612
• LogD (pH = 7.4): 3.4841447
• Log P: 3.8162706
• 摩尔折射率: 118.1637 cm^3
• 极化性: 41.797516 Å^3

Provided by Chembridge

• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.57