(3R,4R)-4-(hydroxymethyl)-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase编号: 678195
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cn(nc1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-15-17-8-11-24(14-20(17)27)12-18-13-25(19-4-2-1-3-5-19)23-21(18)16-6-9-22-10-7-16/h1-7,9-10,13,17,20,26-27H,8,11-12,14-15H2/t17-,20+/m1/s1
• InChIKey: OVFURKPTXODUHU-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-{[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-{[1-phenyl-3-(pyridin-4-yl)pyrazol-4-yl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-{[1-phenyl-3-(4-pyridinyl)-1H-pyrazol-4-yl]methyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451214
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0982703
• LogD (pH = 7.4): 0.6785815
• Log P: 1.5611778
• 摩尔折射率: 105.3747 cm^3
• 极化性: 42.411777 Å^3
• 极化表面积: 74.41 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: 2
• Log P: 0.96
• LOG S: -1.67
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5