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

• ChemBase编号: 400773
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2c(OCC=C)cccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-2-18-31-23-11-7-6-10-21(23)19-28-16-13-22(14-17-28)29-24(12-15-26-29)27-25(30)20-8-4-3-5-9-20/h2-12,15,22H,1,13-14,16-19H2,(H,27,30)
• InChIKey: XRHQXSCVCMXJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.146092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2892562
• LogD (pH = 7.4): 3.0632885
• Log P: 3.9071395
• 摩尔折射率: 135.4378 cm^3
• 极化性: 47.070427 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8