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

• ChemBase ID: 590926
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC Traditional name: N-(2-{1-[(4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• Synonyms: N-(1-{1-[(4-hydroxy-2-quinolinyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.034837
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6174278
• LogD (pH = 7.4): 3.0550127
• Log P: 3.2492876
• Molar Refractivity: 139.2433 cm^3
• Polarizability: 50.201992 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.24
• LOG S: -5.92
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6