1-(1,3-benzoxazol-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine

• ChemBase ID: 562422
• Molecular Formular: C16H20N6OS
• Molecular Mass: 344.4346
• Monoisotopic Mass: 344.14193029
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)NCCSc1[nH]nnc1
• Canonical SMILES: C(NC1CCN(CC1)c1nc2c(o1)cccc2)CSc1cnn[nH]1
• InChI: InChI=1S/C16H20N6OS/c1-2-4-14-13(3-1)19-16(23-14)22-8-5-12(6-9-22)17-7-10-24-15-11-18-21-20-15/h1-4,11-12,17H,5-10H2,(H,18,20,21)
• InChIKey: CWXKSHUYGRHWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzoxazol-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3702226
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1146725
• LogD (pH = 7.4): 0.042785343
• Log P: 0.3115782
• Molar Refractivity: 95.1302 cm^3
• Polarizability: 37.230145 Å^3
• Polar Surface Area: 82.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.44
• LOG S: -2.78
• Polar Surface Area: 82.87 Å^2
• Rotatable Bonds: 6