1-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 744106
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C28H36N4O/c1-21-6-8-26(9-7-21)32-20-24(28(29-32)23-5-3-4-22(2)18-23)19-30-14-10-25(11-15-30)31-16-12-27(33)13-17-31/h3-9,18,20,25,27,33H,10-17,19H2,1-2H3
• InChIKey: VHTKUIJNBVAJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): -0.5640657
• LogD (pH = 7.4): 1.9160095
• Log P: 4.4052453
• 摩尔折射率: 136.9844 cm^3
• 极化性: 54.459965 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: -5.38
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5