2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 479418
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(cn(nc1)C)NC(=O)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H23N5O2/c1-13-3-4-15(18-9-13)17(24)5-7-22(8-6-17)12-16(23)20-14-10-19-21(2)11-14/h3-4,9-11,24H,5-8,12H2,1-2H3,(H,20,23)
• InChIKey: VQLHZGLRZCUFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.4301605
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7762166
• LogD (pH = 7.4): 0.13713811
• Log P: 0.17821544
• 摩尔折射率: 103.9922 cm^3
• 极化性: 34.87431 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4