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

• ChemBase编号: 853293
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C22H26N4O4/c1-29-20-5-3-2-4-19(20)22(28)24-21-8-11-23-26(21)16-9-12-25(13-10-16)14-17-6-7-18(15-27)30-17/h2-8,11,16,27H,9-10,12-15H2,1H3,(H,24,28)
• InChIKey: ZLXZRECWFSZIIL-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]-2-methoxybenzamide
• IUPAC传统名: N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-methoxybenzamide
• 别名: N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.15565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0494012
• LogD (pH = 7.4): 0.71118826
• Log P: 1.3887876
• 摩尔折射率: 125.3594 cm^3
• 极化性: 42.968117 Å^3
• 极化表面积: 92.76 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: 7
• 质子供体: 2
• Log P: 1.18
• LOG S: -4.34
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 6