N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 791069
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(c2nc(C(=O)NCc3ccc(N4CC(CCC4)C)cc3)ccc2)cnnc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C21H24N6O/c1-16-4-3-11-26(13-16)18-9-7-17(8-10-18)12-22-21(28)19-5-2-6-20(25-19)27-14-23-24-15-27/h2,5-10,14-16H,3-4,11-13H2,1H3,(H,22,28)
• InChIKey: YWJKCOWKKPYYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-[4-(3-methylpiperidin-1-yl)benzyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3310263
• LogD (pH = 7.4): 2.654591
• Log P: 2.6607664
• Molar Refractivity: 121.6371 cm^3
• Polarizability: 40.699986 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: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.85
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5