2-hydroxy-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 684554
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(O)CC)CC1)c1c(C)cccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)O
• InChI: InChI=1S/C19H25N3O2/c1-3-17(23)19(24)22-10-8-14(9-11-22)18-16(12-20-21-18)15-7-5-4-6-13(15)2/h4-7,12,14,17,23H,3,8-11H2,1-2H3,(H,20,21)
• InChIKey: ZZCVYBXREPBIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}butan-1-one
• 别名: 1-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.152866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2691035
• LogD (pH = 7.4): 2.2691681
• Log P: 2.2691698
• 摩尔折射率: 95.5843 cm^3
• 极化性: 37.526165 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.04
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4