N-{1-[1-(2,3-dihydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 605447
• 分子式: C16H28N4O3
• 平均质量: 324.41852
• 单一同位素质量: 324.21614078
• SMILES: c1(n(ncc1)C1CCN(CC(O)CO)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: OCC(CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)O
• InChI: InChI=1S/C16H28N4O3/c1-16(2,3)15(23)18-14-4-7-17-20(14)12-5-8-19(9-6-12)10-13(22)11-21/h4,7,12-13,21-22H,5-6,8-11H2,1-3H3,(H,18,23)
• InChIKey: BJPUXUJHMYAHFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(2,3-dihydroxypropyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(2,3-dihydroxypropyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.284911
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6226578
• LogD (pH = 7.4): -0.8676721
• Log P: 0.23401286
• 摩尔折射率: 100.486 cm^3
• 极化性: 34.26189 Å^3
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.57
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 6