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

• ChemBase ID: 326705
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(c2ncc(C(=O)NCc3ccc(N4CC(CCC4)C)cc3)cc2)cnnc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C21H24N6O/c1-16-3-2-10-26(13-16)19-7-4-17(5-8-19)11-23-21(28)18-6-9-20(22-12-18)27-14-24-25-15-27/h4-9,12,14-16H,2-3,10-11,13H2,1H3,(H,23,28)
• InChIKey: FOTQDHKCSJAOJW-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-3-carboxamide
• IUPAC Traditional name: N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[4-(3-methylpiperidin-1-yl)benzyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9448593
• LogD (pH = 7.4): 2.2687368
• Log P: 2.274916
• Molar Refractivity: 122.0091 cm^3
• Polarizability: 40.694733 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: 2.45
• LOG S: -4.04
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5