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

• ChemBase ID: 406783
• Molecular Formular: C13H25N5S
• Molecular Mass: 283.4361
• Monoisotopic Mass: 283.18306683
• SMILES: n1[nH]c(cn1)SCCNC1CCN(CC1)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCSc1cnn[nH]1)C
• InChI: InChI=1S/C13H25N5S/c1-11(2)10-18-6-3-12(4-7-18)14-5-8-19-13-9-15-17-16-13/h9,11-12,14H,3-8,10H2,1-2H3,(H,15,16,17)
• InChIKey: URHVVUPEGHAFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1972585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.152599
• LogD (pH = 7.4): -1.4024241
• Log P: -0.5970419
• Molar Refractivity: 82.2375 cm^3
• Polarizability: 31.89734 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: 2.07
• LOG S: -2.03
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 7