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

• ChemBase ID: 793819
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1n(cc(n1)c1ccc(cc1)OC)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: COc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H22N6O2/c1-28-16-6-4-14(5-7-16)18-13-26(24-23-18)15-8-11-25(12-9-15)20-17(19(21)27)3-2-10-22-20/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,21,27)
• InChIKey: SWRWLRCKPAPYAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.748181
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8914312
• LogD (pH = 7.4): 2.0387137
• Log P: 2.0409863
• Molar Refractivity: 117.7304 cm^3
• Polarizability: 40.796642 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.61
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5