1-[2-(4-fluorophenyl)morpholin-4-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 492779
• Molecular Formular: C17H17FN2O2S
• Molecular Mass: 332.3924832
• Monoisotopic Mass: 332.09947701
• SMILES: N1(C(=O)CSc2ccncc2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C17H17FN2O2S/c18-14-3-1-13(2-4-14)16-11-20(9-10-22-16)17(21)12-23-15-5-7-19-8-6-15/h1-8,16H,9-12H2
• InChIKey: FKIRYCGAMZRUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)morpholin-4-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)morpholin-4-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 2-(4-fluorophenyl)-4-[(pyridin-4-ylthio)acetyl]morpholine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.7973529
• LogD (pH = 7.4): 1.8978022
• Log P: 1.8992912
• Molar Refractivity: 88.0815 cm^3
• Polarizability: 33.962128 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 18.795021
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -3.74
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0