1-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 466093
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: n1(nc(c(c1)CN1CCC(N2CCC(CC2)O)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C28H36N4O/c1-21-8-9-22(2)27(18-21)32-20-24(28(29-32)23-6-4-3-5-7-23)19-30-14-10-25(11-15-30)31-16-12-26(33)13-17-31/h3-9,18,20,25-26,33H,10-17,19H2,1-2H3
• InChIKey: BQOYUOCHBMAUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.17926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5589556
• LogD (pH = 7.4): 1.918779
• Log P: 4.4052453
• 摩尔折射率: 136.9844 cm^3
• 极化性: 54.461117 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.31
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5