3-fluoro-N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 332458
• 分子式: C26H25FN4O2
• 平均质量: 444.5007032
• 单一同位素质量: 444.19615428
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c3occc3)ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C26H25FN4O2/c27-22-7-2-6-21(17-22)26(32)29-25-9-12-28-31(25)23-10-13-30(14-11-23)18-19-4-1-5-20(16-19)24-8-3-15-33-24/h1-9,12,15-17,23H,10-11,13-14,18H2,(H,29,32)
• InChIKey: NIYWPTURUUSOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[1-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC传统名: 3-fluoro-N-[2-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• 别名: 3-fluoro-N-(1-{1-[3-(2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.9927776
• Log P: 4.183735
• 摩尔折射率: 137.5554 cm^3
• 极化性: 48.566666 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.071185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2544165

Provided by Chembridge

• Log P: 4.46
• LOG S: -6.69
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1