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

• ChemBase编号: 634201
• 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(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C28H36N4O/c1-21-8-10-26(11-9-21)32-19-24(28(29-32)23-6-3-5-22(2)17-23)18-30-15-12-25(13-16-30)31-14-4-7-27(33)20-31/h3,5-6,8-11,17,19,25,27,33H,4,7,12-16,18,20H2,1-2H3
• InChIKey: FHZNOCAAHZAGNR-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-3-ol
• IUPAC传统名: 1-(1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13304059
• LogD (pH = 7.4): 2.2835891
• Log P: 4.862648
• 摩尔折射率: 136.7636 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: 4.78
• LOG S: -5.62
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5