N-(1-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 338140
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(F)cccc3cc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2)Cc1ccccc1
• InChI: InChI=1S/C26H26FN5O/c27-23-8-4-7-20-9-10-21(29-26(20)23)18-31-15-12-22(13-16-31)32-24(11-14-28-32)30-25(33)17-19-5-2-1-3-6-19/h1-11,14,22H,12-13,15-18H2,(H,30,33)
• InChIKey: YOFUQUXGAANSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(8-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9657971
• LogD (pH = 7.4): 3.4717715
• Log P: 3.6955547
• 摩尔折射率: 137.4788 cm^3
• 极化性: 49.240505 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -6.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6