8-fluoro-2-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase ID: 534395
• Molecular Formular: C17H19FN2OS
• Molecular Mass: 318.4089632
• Monoisotopic Mass: 318.12021246
• SMILES: n1c(C(=O)N2CC(CSC)CCC2)ccc2c1c(F)ccc2
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H19FN2OS/c1-22-11-12-4-3-9-20(10-12)17(21)15-8-7-13-5-2-6-14(18)16(13)19-15/h2,5-8,12H,3-4,9-11H2,1H3
• InChIKey: NTMLGCWDIWSYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC Traditional name: 8-fluoro-2-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}quinoline
• Synonyms: 8-fluoro-2-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.416041
• LogD (pH = 7.4): 3.416041
• Log P: 3.416041
• Molar Refractivity: 87.8186 cm^3
• Polarizability: 34.656532 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.17
• LOG S: -3.38
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3