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

• ChemBase ID: 544006
• Molecular Formular: C11H21N5O2S
• Molecular Mass: 287.38174
• Monoisotopic Mass: 287.14159594
• SMILES: S(=O)(=O)(N1CCC(NC(c2nc([nH]n2)C)C)CC1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H21N5O2S/c1-8(11-13-9(2)14-15-11)12-10-4-6-16(7-5-10)19(3,17)18/h8,10,12H,4-7H2,1-3H3,(H,13,14,15)
• InChIKey: GIQKWHPVXVWYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.041957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6497653
• LogD (pH = 7.4): -1.0252398
• Log P: -0.8173403
• Molar Refractivity: 73.9361 cm^3
• Polarizability: 28.921515 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.08
• LOG S: -0.68
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3