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

• ChemBase ID: 549231
• Molecular Formular: C25H26N6O
• Molecular Mass: 426.51354
• Monoisotopic Mass: 426.21680948
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2ccccc2nc1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H26N6O/c1-18-24(29-23-11-3-2-10-22(23)27-18)17-30-13-5-7-19(16-30)25(32)28-20-8-4-9-21(15-20)31-14-6-12-26-31/h2-4,6,8-12,14-15,19H,5,7,13,16-17H2,1H3,(H,28,32)
• InChIKey: LCUSPNMUPCUCCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylquinoxalin-2-yl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methylquinoxalin-2-yl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(3-methyl-2-quinoxalinyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757218
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85948586
• LogD (pH = 7.4): 2.604497
• Log P: 3.2024558
• Molar Refractivity: 124.9293 cm^3
• Polarizability: 49.408577 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.83
• LOG S: -5.36
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5