8-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoline

• ChemBase ID: 570749
• Molecular Formular: C23H24N2OS
• Molecular Mass: 376.51446
• Monoisotopic Mass: 376.1609344
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2c3ncccc3ccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C23H24N2OS/c1-27-21-12-3-2-11-20(21)23(26)19-10-6-14-25(16-19)15-18-8-4-7-17-9-5-13-24-22(17)18/h2-5,7-9,11-13,19H,6,10,14-16H2,1H3
• InChIKey: AXXYYFALLQKXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoline
• IUPAC Traditional name: 8-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)quinoline
• Synonyms: [2-(methylthio)phenyl][1-(8-quinolinylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.190113
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0725422
• LogD (pH = 7.4): 3.8467205
• Log P: 4.6837716
• Molar Refractivity: 113.3259 cm^3
• Polarizability: 45.248108 Å^3
• Polar Surface Area: 33.2 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: 4.68
• LOG S: -4.21
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4