4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase ID: 595743
• Molecular Formular: C13H17N5OS2
• Molecular Mass: 323.43698
• Monoisotopic Mass: 323.08745219
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(c2nc(n[nH]2)C)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C13H17N5OS2/c1-8-14-11(17-16-8)9-3-5-18(6-4-9)12(19)10-7-21-13(15-10)20-2/h7,9H,3-6H2,1-2H3,(H,14,16,17)
• InChIKey: VIYWZYLUAZDTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-1,2,4-triazol-5-yl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC Traditional name: 4-(5-methyl-2H-1,2,4-triazol-3-yl)-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• Synonyms: 1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.136827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1409495
• LogD (pH = 7.4): 2.1334906
• Log P: 2.141157
• Molar Refractivity: 85.7212 cm^3
• Polarizability: 31.712027 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.2
• LOG S: -2.7
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3