1-(2,5-dimethylbenzenesulfonyl)-3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase ID: 693883
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)COC)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: COCc1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C18H26N4O3S/c1-14-6-7-15(2)18(9-14)26(23,24)22-8-4-5-16(11-22)10-21-12-17(13-25-3)19-20-21/h6-7,9,12,16H,4-5,8,10-11,13H2,1-3H3
• InChIKey: JMCYEWBXQQHGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylbenzenesulfonyl)-3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 1-(2,5-dimethylbenzenesulfonyl)-3-{[4-(methoxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine
• Synonyms: 1-[(2,5-dimethylphenyl)sulfonyl]-3-{[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3697433
• LogD (pH = 7.4): 2.3697443
• Log P: 2.3697443
• Molar Refractivity: 112.6372 cm^3
• Polarizability: 39.37896 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.07
• LOG S: -3.73
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5