N-[(3R)-piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 356678
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n1(c2ncc(C(=O)N[C@H]3CNCCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)N[C@@H]1CCCNC1
• InChI: InChI=1S/C13H16N6O/c20-13(18-11-2-1-5-14-7-11)10-3-4-12(15-6-10)19-8-16-17-9-19/h3-4,6,8-9,11,14H,1-2,5,7H2,(H,18,20)/t11-/m1/s1
• InChIKey: SBTUEPUCIURVIO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R)-piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R)-piperidin-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[(3R)-piperidin-3-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8478777
• LogD (pH = 7.4): -2.7672832
• Log P: -0.6717788
• Molar Refractivity: 86.2899 cm^3
• Polarizability: 27.836796 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -1.95
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3