2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 455469
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(cnn1cccn2)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1cnn2c1nccc2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O/c25-19(13-16-5-2-1-3-6-16)17-7-11-23(12-8-17)15-18-14-22-24-10-4-9-21-20(18)24/h1-6,9-10,14,17,19,25H,7-8,11-13,15H2
• InChIKey: FXGDSFCYQZBPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-phenyl-1-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)ethanol
• 别名: 2-phenyl-1-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0023062672
• LogD (pH = 7.4): 1.7595608
• Log P: 2.4459312
• 摩尔折射率: 109.8964 cm^3
• 极化性: 38.053093 Å^3
• 极化表面积: 53.66 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: 1
• Log P: 2.4
• LOG S: -2.7
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 5