2-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase ID: 519268
• Molecular Formular: C19H20N6O
• Molecular Mass: 348.4017
• Monoisotopic Mass: 348.16985929
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H20N6O/c20-18(26)16-7-4-10-21-19(16)24-11-8-15(9-12-24)25-13-17(22-23-25)14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H2,20,26)
• InChIKey: NAWCWQMABFHZPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0491025
• LogD (pH = 7.4): 2.1963851
• Log P: 2.1986575
• Molar Refractivity: 111.2672 cm^3
• Polarizability: 38.279755 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: 1.95
• LOG S: -3.4
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4