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

• ChemBase ID: 596343
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(c2c(C(=O)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-21-20(27)17-8-5-11-22-19(17)25-12-9-16(10-13-25)26-14-18(23-24-26)15-6-3-2-4-7-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,21,27)
• InChIKey: CXIJIVWBYBSTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2757714
• LogD (pH = 7.4): 2.420115
• Log P: 2.4223335
• Molar Refractivity: 116.1639 cm^3
• Polarizability: 40.122055 Å^3
• Polar Surface Area: 75.94 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: 2.26
• LOG S: -3.77
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4