1-[(3-fluorophenyl)methyl]-4-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperazine

• ChemBase编号: 380973
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cn(nc1C)c1ccccc1
• InChI: InChI=1S/C22H25FN4/c1-18-20(17-27(24-18)22-8-3-2-4-9-22)16-26-12-10-25(11-13-26)15-19-6-5-7-21(23)14-19/h2-9,14,17H,10-13,15-16H2,1H3
• InChIKey: AHWMRBKACNICCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7162827
• LogD (pH = 7.4): 3.4056418
• Log P: 3.8461258
• 摩尔折射率: 108.433 cm^3
• 极化性: 41.794136 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.29
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5