1-(propan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 863875
• Molecular Formular: C13H23N5OS
• Molecular Mass: 297.41962
• Monoisotopic Mass: 297.16233138
• SMILES: n1c([nH]nc1)SCCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NCCSc1ncn[nH]1)C
• InChI: InChI=1S/C13H23N5OS/c1-10(2)18-6-3-11(4-7-18)12(19)14-5-8-20-13-15-9-16-17-13/h9-11H,3-8H2,1-2H3,(H,14,19)(H,15,16,17)
• InChIKey: FQXHCBFAEOZREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4037685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3454857
• LogD (pH = 7.4): -1.1066825
• Log P: -0.9028589
• Molar Refractivity: 83.6422 cm^3
• Polarizability: 31.602453 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -1.96
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6