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

• ChemBase编号: 352461
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CO)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H26N4O3/c1-16-4-2-3-5-20(16)22(28)24-21-8-11-23-26(21)17-9-12-25(13-10-17)14-18-6-7-19(15-27)29-18/h2-8,11,17,27H,9-10,12-15H2,1H3,(H,24,28)
• InChIKey: SVLVWVASSKPLFR-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-methylbenzamide
• IUPAC传统名: N-[2-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• 别名: N-[1-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.61719
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37838265
• LogD (pH = 7.4): 1.3822173
• Log P: 2.0598803
• 摩尔折射率: 123.9374 cm^3
• 极化性: 42.19756 Å^3
• 极化表面积: 83.53 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: 2
• Log P: 1.31
• LOG S: -4.72
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 6