1-[(3-fluorophenyl)methyl]-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase编号: 481192
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: n1(ncc(c1)CN1CCN(Cc2cc(F)ccc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H25FN4/c1-18-4-2-7-22(12-18)27-17-20(14-24-27)16-26-10-8-25(9-11-26)15-19-5-3-6-21(23)13-19/h2-7,12-14,17H,8-11,15-16H2,1H3
• InChIKey: MHMAFJPNSDLZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazine
• 别名: 1-(3-fluorobenzyl)-4-{[1-(3-methylphenyl)-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): 2.1964607
• LogD (pH = 7.4): 3.8502707
• Log P: 4.228177
• 摩尔折射率: 108.8827 cm^3
• 极化性: 41.796535 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