N-[(3S)-piperidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 677141
• Molecular Formular: C14H24N6O
• Molecular Mass: 292.37996
• Monoisotopic Mass: 292.20115942
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N[C@@H]1CNCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1CCCNC1
• InChI: InChI=1S/C14H24N6O/c15-10-3-5-12(6-4-10)20-9-13(18-19-20)14(21)17-11-2-1-7-16-8-11/h9-12,16H,1-8,15H2,(H,17,21)/t10-,11-,12+/m0/s1
• InChIKey: SBWUTNGFEJFFNG-SDDRHHMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-piperidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3S)-piperidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(3S)-piperidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.3163176
• LogD (pH = 7.4): -4.9480886
• Log P: -0.2863356
• Molar Refractivity: 91.1983 cm^3
• Polarizability: 30.898054 Å^3
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.09
• LOG S: -1.71
• Polar Surface Area: 97.86 Å^2
• Rotatable Bonds: 3