2-[3-(ethylsulfanyl)phenyl]-4-(piperidine-1-carbonyl)pyridine

• ChemBase ID: 732389
• Molecular Formular: C19H22N2OS
• Molecular Mass: 326.45578
• Monoisotopic Mass: 326.14528433
• SMILES: C(=O)(N1CCCCC1)c1cc(c2cc(SCC)ccc2)ncc1
• Canonical SMILES: CCSc1cccc(c1)c1nccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H22N2OS/c1-2-23-17-8-6-7-15(13-17)18-14-16(9-10-20-18)19(22)21-11-4-3-5-12-21/h6-10,13-14H,2-5,11-12H2,1H3
• InChIKey: QEUGFFSQXVRRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(ethylsulfanyl)phenyl]-4-(piperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-[3-(ethylsulfanyl)phenyl]-4-(piperidine-1-carbonyl)pyridine
• Synonyms: 2-[3-(ethylthio)phenyl]-4-(piperidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8176062
• LogD (pH = 7.4): 3.8182466
• Log P: 3.8182547
• Molar Refractivity: 97.2358 cm^3
• Polarizability: 38.456173 Å^3
• Polar Surface Area: 33.2 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: 3.1
• LOG S: -4.23
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4