2-hydroxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 355655
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(O)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC)O
• InChI: InChI=1S/C19H25N3O3/c1-3-17(23)19(24)22-9-7-13(8-10-22)18-16(12-20-21-18)14-5-4-6-15(11-14)25-2/h4-6,11-13,17,23H,3,7-10H2,1-2H3,(H,20,21)
• InChIKey: LYFAVUWTQYWVEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.12744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5980113
• LogD (pH = 7.4): 1.5980754
• Log P: 1.598077
• 摩尔折射率: 97.0063 cm^3
• 极化性: 38.272224 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 2.18
• LOG S: -3.57
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5