[2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 692981
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c([nH]nc1C)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H26N4O/c1-14-18(15(2)20-19-14)12-22-9-7-21(8-10-22)11-16-5-3-4-6-17(16)13-23/h3-6,23H,7-13H2,1-2H3,(H,19,20)
• InChIKey: QMOYFKZZYIPXNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.692744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0884341
• LogD (pH = 7.4): 0.67382586
• Log P: 1.354001
• 摩尔折射率: 95.5079 cm^3
• 极化性: 36.0821 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -0.88
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5