1-[(4-hydroxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 420503
• Molecular Formular: C25H25N5O2
• Molecular Mass: 427.4983
• Monoisotopic Mass: 427.20082507
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cccc3)CCC1)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc(O)c2c(n1)cccc2)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C25H25N5O2/c31-24-14-20(27-23-6-2-1-5-21(23)24)16-30-13-3-4-18(15-30)25(32)28-19-9-7-17(8-10-19)22-11-12-26-29-22/h1-2,5-12,14,18H,3-4,13,15-16H2,(H,26,29)(H,27,31)(H,28,32)
• InChIKey: ZLRHDXVJDHENEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxyquinolin-2-yl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-hydroxyquinolin-2-yl)methyl]-N-[4-(2H-pyrazol-3-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(4-hydroxy-2-quinolinyl)methyl]-N-[4-(1H-pyrazol-5-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.045413
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4504145
• LogD (pH = 7.4): 3.0506566
• Log P: 3.3849342
• Molar Refractivity: 125.187 cm^3
• Polarizability: 49.815685 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.34
• LOG S: -5.0
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5