2-[(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

• ChemBase ID: 542739
• Molecular Formular: C22H24N4OS
• Molecular Mass: 392.51716
• Monoisotopic Mass: 392.16708241
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2n(ccn2)Cc2ncccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H24N4OS/c1-28-20-8-3-2-7-19(20)22(27)25-13-9-17(10-14-25)21-24-12-15-26(21)16-18-6-4-5-11-23-18/h2-8,11-12,15,17H,9-10,13-14,16H2,1H3
• InChIKey: DICVHMCCIAOUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(2-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• Synonyms: 2-[(2-{1-[2-(methylthio)benzoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2315474
• LogD (pH = 7.4): 2.9567997
• Log P: 2.9857008
• Molar Refractivity: 113.7106 cm^3
• Polarizability: 43.392326 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -2.08
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5