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

• ChemBase编号: 647875
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)(O)c1ccc(cn1)C)n1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-3-15(22-10-4-9-20-22)17(23)21-11-7-18(24,8-12-21)16-6-5-14(2)13-19-16/h4-6,9-10,13,15,24H,3,7-8,11-12H2,1-2H3
• InChIKey: FKITUNOOIASQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-(5-methylpyridin-2-yl)-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1399916
• LogD (pH = 7.4): 1.2569513
• Log P: 1.2586861
• 摩尔折射率: 102.4183 cm^3
• 极化性: 35.271694 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.39
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4