N-(1-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 356906
• 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(cc(cc3)F)cc2)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc2c(n1)ccc(c2)F)Cc1ccccc1
• InChI: InChI=1S/C26H26FN5O/c27-21-7-9-24-20(17-21)6-8-22(29-24)18-31-14-11-23(12-15-31)32-25(10-13-28-32)30-26(33)16-19-4-2-1-3-5-19/h1-10,13,17,23H,11-12,14-16,18H2,(H,30,33)
• InChIKey: IVMQJBKAUIRJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(6-fluoroquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(6-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6561334
• LogD (pH = 7.4): 3.3128915
• Log P: 3.6955547
• 摩尔折射率: 137.4788 cm^3
• 极化性: 49.234344 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: -6.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6