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

• ChemBase ID: 662010
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1n(cc(n1)Cc1ccccc1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O/c21-19(27)18-7-4-10-22-20(18)25-11-8-17(9-12-25)26-14-16(23-24-26)13-15-5-2-1-3-6-15/h1-7,10,14,17H,8-9,11-13H2,(H2,21,27)
• InChIKey: NXFDRBKQUHMARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-benzyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(4-benzyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyridine-3-carboxamide
• Synonyms: 2-[4-(4-benzyl-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): 1.9817342
• LogD (pH = 7.4): 2.1290193
• Log P: 2.1312919
• Molar Refractivity: 115.8164 cm^3
• Polarizability: 38.690235 Å^3
• Polar Surface Area: 89.93 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: 1.69
• LOG S: -3.28
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5