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

• ChemBase ID: 495000
• Molecular Formular: C10H19N5O2S2
• Molecular Mass: 305.42016
• Monoisotopic Mass: 305.09801687
• SMILES: S(=O)(=O)(N1CCC(CC1)NCCSc1[nH]nnc1)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H19N5O2S2/c1-19(16,17)15-5-2-9(3-6-15)11-4-7-18-10-8-12-14-13-10/h8-9,11H,2-7H2,1H3,(H,12,13,14)
• InChIKey: FQUMGZRVIRXHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.370513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.3191085
• LogD (pH = 7.4): -3.1691618
• Log P: -2.8990102
• Molar Refractivity: 76.3655 cm^3
• Polarizability: 30.237427 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -1.88
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5