1-(3-methylbenzenesulfonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase ID: 822324
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: S(=O)(=O)(N1CC(c2n(ccn2)C(C)C)CCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-14(2)21-11-9-19-18(21)16-7-5-10-20(13-16)24(22,23)17-8-4-6-15(3)12-17/h4,6,8-9,11-12,14,16H,5,7,10,13H2,1-3H3
• InChIKey: GPFIPGIHFLIFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzenesulfonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC Traditional name: 3-(1-isopropylimidazol-2-yl)-1-(3-methylbenzenesulfonyl)piperidine
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[(3-methylphenyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3126092
• LogD (pH = 7.4): 2.9399464
• Log P: 2.9673135
• Molar Refractivity: 96.1523 cm^3
• Polarizability: 37.695328 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: 3.06
• LOG S: -4.35
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3