6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 331929
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSc1[nH]nnc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H20N6O2S/c23-15-5-4-12(10-22(15)11-13-3-1-2-6-17-13)16(24)18-7-8-25-14-9-19-21-20-14/h1-3,6,9,12H,4-5,7-8,10-11H2,(H,18,24)(H,19,20,21)
• InChIKey: GXMBIPORCQWMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(pyridin-2-ylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(2-pyridinylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5640407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36618492
• LogD (pH = 7.4): -0.5646372
• Log P: -0.3448548
• Molar Refractivity: 94.8427 cm^3
• Polarizability: 36.32885 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.73
• LOG S: -1.22
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 7