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

• ChemBase编号: 563424
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C24H30N4O3/c29-18-22-10-9-21(31-22)17-27-15-12-20(13-16-27)28-23(11-14-25-28)26-24(30)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-11,14,20,29H,4,7-8,12-13,15-18H2,(H,26,30)
• InChIKey: BZLGPLVQZAXIGX-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]-4-phenylbutanamide
• IUPAC传统名: N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-4-phenylbutanamide
• 别名: N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.313496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.023442494
• LogD (pH = 7.4): 1.7372847
• Log P: 2.4157617
• 摩尔折射率: 132.1496 cm^3
• 极化性: 45.976105 Å^3
• 极化表面积: 83.53 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: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -5.62
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 9