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

• ChemBase编号: 708808
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C23H28N4O4/c28-17-21-7-6-20(31-21)16-26-13-9-18(10-14-26)27-22(8-12-24-27)25-23(29)11-15-30-19-4-2-1-3-5-19/h1-8,12,18,28H,9-11,13-17H2,(H,25,29)
• InChIKey: YIZPCWQPVQZSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-phenoxypropanamide
• 别名: N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.277958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9929589
• LogD (pH = 7.4): 0.7677622
• Log P: 1.4462008
• 摩尔折射率: 128.8872 cm^3
• 极化性: 44.82876 Å^3
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.58
• LOG S: -4.95
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 9