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

• ChemBase ID: 396323
• Molecular Formular: C16H20N6S2
• Molecular Mass: 360.5002
• Monoisotopic Mass: 360.11908667
• SMILES: c1(nc2c(s1)cccc2)N1CCC(CC1)NCCSc1[nH]nnc1
• Canonical SMILES: C(NC1CCN(CC1)c1nc2c(s1)cccc2)CSc1cnn[nH]1
• InChI: InChI=1S/C16H20N6S2/c1-2-4-14-13(3-1)19-16(24-14)22-8-5-12(6-9-22)17-7-10-23-15-11-18-21-20-15/h1-4,11-12,17H,5-10H2,(H,18,20,21)
• InChIKey: GGKRDHVIZIJZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3702297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3215352
• LogD (pH = 7.4): 0.83636993
• Log P: 1.1051705
• Molar Refractivity: 99.5358 cm^3
• Polarizability: 39.01967 Å^3
• Polar Surface Area: 69.73 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: 2.3
• LOG S: -2.78
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 6