3-[(methylsulfanyl)methyl]-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}piperidine

• ChemBase ID: 405127
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: c1(C(=O)N2CC(CSC)CCC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-26-15-16-6-5-11-23(12-16)21(25)18-9-10-20-22-19(14-24(20)13-18)17-7-3-2-4-8-17/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3
• InChIKey: IHBVUSLDNBBMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}piperidine
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}piperidine
• Synonyms: 6-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-2-phenylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.361192
• LogD (pH = 7.4): 3.5462136
• Log P: 3.5492132
• Molar Refractivity: 108.6955 cm^3
• Polarizability: 42.318985 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.79
• LOG S: -4.25
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 4