N-{1-[1-(2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 516686
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(O)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CC(C(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1)O
• InChI: InChI=1S/C20H26N4O4/c1-15(25)20(27)23-12-8-16(9-13-23)24-18(7-11-21-24)22-19(26)10-14-28-17-5-3-2-4-6-17/h2-7,11,15-16,25H,8-10,12-14H2,1H3,(H,22,26)
• InChIKey: HBQPZPUONIHKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-hydroxypropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(2-hydroxypropanoyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-[1-(1-lactoylpiperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.171197
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4871658
• LogD (pH = 7.4): 0.48723856
• Log P: 0.48724023
• 摩尔折射率: 115.6576 cm^3
• 极化性: 40.002018 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.02
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7