1-(2-chlorobenzenesulfonyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase ID: 582556
• Molecular Formular: C15H19ClN4O2S
• Molecular Mass: 354.85496
• Monoisotopic Mass: 354.09172455
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Clc1ccccc1S(=O)(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C15H19ClN4O2S/c1-19-11-17-18-15(19)10-12-6-8-20(9-7-12)23(21,22)14-5-3-2-4-13(14)16/h2-5,11-12H,6-10H2,1H3
• InChIKey: DQRFFLDWQCUFMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• Synonyms: 1-[(2-chlorophenyl)sulfonyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3558545
• LogD (pH = 7.4): 1.3567843
• Log P: 1.3567961
• Molar Refractivity: 91.6938 cm^3
• Polarizability: 35.09858 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -2.88
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3