N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 661296
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: n1(c2ncc(C(=O)NCC3(N4CCOCC4)CCCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C19H26N6O2/c26-18(16-4-5-17(20-12-16)24-14-22-23-15-24)21-13-19(6-2-1-3-7-19)25-8-10-27-11-9-25/h4-5,12,14-15H,1-3,6-11,13H2,(H,21,26)
• InChIKey: UTZIYFWBRWCGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.393474
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9408257
• LogD (pH = 7.4): 0.5422506
• Log P: 0.7502434
• Molar Refractivity: 114.3517 cm^3
• Polarizability: 38.845543 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.36
• LOG S: -2.21
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5