1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine

• ChemBase ID: 424557
• Molecular Formular: C15H28N6O2S
• Molecular Mass: 356.48682
• Monoisotopic Mass: 356.19944517
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H28N6O2S/c1-18-8-10-20(11-9-18)12-14-16-17-15(19(14)2)13-4-6-21(7-5-13)24(3,22)23/h13H,4-12H2,1-3H3
• InChIKey: SMAOEKKOVXAAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC Traditional name: 1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• Synonyms: 1-methyl-4-({4-methyl-5-[1-(methylsulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.6
• LOG S: -1.59
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): -3.9797087
• LogD (pH = 7.4): -2.2456331
• Log P: -1.6886933
• Molar Refractivity: 96.0847 cm^3
• Polarizability: 37.06799 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 6