N-[1-(cyclohexylmethyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

• ChemBase ID: 624693
• Molecular Formular: C19H31N5O
• Molecular Mass: 345.48234
• Monoisotopic Mass: 345.25286064
• SMILES: c1(n2c(nn1)CCCC2)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H31N5O/c25-19(18-22-21-17-10-4-5-12-24(17)18)20-16-9-6-11-23(14-16)13-15-7-2-1-3-8-15/h15-16H,1-14H2,(H,20,25)
• InChIKey: WMLBLXYOWVHELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2384703
• LogD (pH = 7.4): 0.35455197
• Log P: 1.9629902
• Molar Refractivity: 100.4903 cm^3
• Polarizability: 37.761932 Å^3
• Polar Surface Area: 63.05 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: 2.75
• LOG S: -4.07
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4