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

• ChemBase ID: 534000
• Molecular Formular: C16H23N5S
• Molecular Mass: 317.45232
• Monoisotopic Mass: 317.16741676
• SMILES: n1[nH]c(cn1)SCCNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: C(NC1CCN(CC1)Cc1ccccc1)CSc1cnn[nH]1
• InChI: InChI=1S/C16H23N5S/c1-2-4-14(5-3-1)13-21-9-6-15(7-10-21)17-8-11-22-16-12-18-20-19-16/h1-5,12,15,17H,6-11,13H2,(H,18,19,20)
• InChIKey: XQYCQABTLYEKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.076705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2546036
• LogD (pH = 7.4): -0.5566828
• Log P: 0.018833429
• Molar Refractivity: 93.1059 cm^3
• Polarizability: 35.96979 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -1.98
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7