1-(2-chlorobenzenesulfonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine

• ChemBase ID: 679252
• Molecular Formular: C16H20ClN3O2S
• Molecular Mass: 353.8669
• Monoisotopic Mass: 353.09647558
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H20ClN3O2S/c1-2-19-12-9-18-16(19)13-7-10-20(11-8-13)23(21,22)15-6-4-3-5-14(15)17/h3-6,9,12-13H,2,7-8,10-11H2,1H3
• InChIKey: LUBKXTLHFXUNDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzenesulfonyl)-4-(1-ethyl-1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(2-chlorobenzenesulfonyl)-4-(1-ethylimidazol-2-yl)piperidine
• Synonyms: 1-[(2-chlorophenyl)sulfonyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8029598
• LogD (pH = 7.4): 2.454655
• Log P: 2.4854543
• Molar Refractivity: 91.6511 cm^3
• Polarizability: 36.017757 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.95
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3