1-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase ID: 492583
• Molecular Formular: C15H19ClN6O
• Molecular Mass: 334.80396
• Monoisotopic Mass: 334.13088694
• SMILES: n1nn(cc1c1cnc(cc1)Cl)CCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1nnc(c1)c1ccc(nc1)Cl
• InChI: InChI=1S/C15H19ClN6O/c16-14-4-3-11(8-18-14)13-10-22(20-19-13)7-6-21-5-1-2-12(9-21)15(17)23/h3-4,8,10,12H,1-2,5-7,9H2,(H2,17,23)
• InChIKey: QPTRGGZYOQIOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-{2-[4-(6-chloropyridin-3-yl)-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide
• Synonyms: 1-{2-[4-(6-chloropyridin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.322107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1472516
• LogD (pH = 7.4): -0.60303134
• Log P: 1.1005752
• Molar Refractivity: 99.861 cm^3
• Polarizability: 34.920162 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -3.14
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5