6-methyl-2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 546375
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(c2c(C(=O)N)ccc(n2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C21H24N6O/c1-14-3-6-16(7-4-14)19-13-27(25-24-19)17-9-11-26(12-10-17)21-18(20(22)28)8-5-15(2)23-21/h3-8,13,17H,9-12H2,1-2H3,(H2,22,28)
• InChIKey: ULUNTQIAGDHRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-2-{4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• Synonyms: 6-methyl-2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.053846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2955313
• LogD (pH = 7.4): 2.8294406
• Log P: 2.843449
• Molar Refractivity: 120.8999 cm^3
• Polarizability: 41.808857 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -4.46
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4