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

• ChemBase编号: 590926
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(n(ncc1)C1CCN(Cc2nc3c(c(c2)O)cccc3)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(O)c2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c32-24-17-20(28-23-9-5-4-8-22(23)24)18-30-14-11-21(12-15-30)31-25(10-13-27-31)29-26(33)16-19-6-2-1-3-7-19/h1-10,13,17,21H,11-12,14-16,18H2,(H,28,32)(H,29,33)
• InChIKey: SDPIMZJXJSQPLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.034837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6174278
• LogD (pH = 7.4): 3.0550127
• Log P: 3.2492876
• 摩尔折射率: 139.2433 cm^3
• 极化性: 50.201992 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.92
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6