2-methoxy-N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 694926
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H30N4O3/c1-3-18-33-23-10-6-4-8-20(23)19-29-16-13-21(14-17-29)30-25(12-15-27-30)28-26(31)22-9-5-7-11-24(22)32-2/h3-12,15,21H,1,13-14,16-19H2,2H3,(H,28,31)
• InChIKey: AZISBOTYTHGLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[2-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• 别名: N-(1-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.291691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1316649
• LogD (pH = 7.4): 2.9056952
• Log P: 3.7494683
• 摩尔折射率: 141.901 cm^3
• 极化性: 49.58328 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.73
• LOG S: -5.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8