1-[(8-methoxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 684353
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H27N5O2/c1-33-24-8-4-6-19-9-10-21(28-25(19)24)18-30-16-3-2-7-23(30)26(32)29-20-11-13-22(14-12-20)31-17-5-15-27-31/h4-6,8-15,17,23H,2-3,7,16,18H2,1H3,(H,29,32)
• InChIKey: IIQRMHQQMPHEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8-methoxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(8-methoxyquinolin-2-yl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(8-methoxy-2-quinolinyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.168167
• LogD (pH = 7.4): 4.0211205
• Log P: 4.056524
• Molar Refractivity: 129.0739 cm^3
• Polarizability: 51.05057 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.74
• LOG S: -5.42
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5