3-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyridine

• ChemBase ID: 733251
• Molecular Formular: C12H15N5
• Molecular Mass: 229.281
• Monoisotopic Mass: 229.13274551
• SMILES: n1n(cc(n1)c1cnccc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1cccnc1
• InChI: InChI=1S/C12H15N5/c1-2-10(8-14-5-1)12-9-17(16-15-12)11-3-6-13-7-4-11/h1-2,5,8-9,11,13H,3-4,6-7H2
• InChIKey: JAFFDDBPJYUWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7592845
• LogD (pH = 7.4): -2.1292005
• Log P: 0.4793915
• Molar Refractivity: 76.0821 cm^3
• Polarizability: 26.251804 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.14
• LOG S: -1.05
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2