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

• ChemBase编号: 761672
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: c1(cn(nc1)C)NC(=O)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C12H20N4O3/c1-15-7-10(6-13-15)14-11(18)8-16-4-2-12(19,9-17)3-5-16/h6-7,17,19H,2-5,8-9H2,1H3,(H,14,18)
• InChIKey: KNNDPNMBOZYSIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.433001
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7348468
• LogD (pH = 7.4): -1.9474498
• Log P: -1.917959
• 摩尔折射率: 83.1596 cm^3
• 极化性: 26.93366 Å^3
• 极化表面积: 90.62 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: 3
• Log P: -1.5
• LOG S: -1.19
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 4