1-(2-benzylmorpholin-4-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 740335
• Molecular Formular: C18H20N2O2S
• Molecular Mass: 328.4286
• Monoisotopic Mass: 328.12454889
• SMILES: N1(C(=O)CSc2ccncc2)CC(OCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1)CSc1ccncc1
• InChI: InChI=1S/C18H20N2O2S/c21-18(14-23-17-6-8-19-9-7-17)20-10-11-22-16(13-20)12-15-4-2-1-3-5-15/h1-9,16H,10-14H2
• InChIKey: AINHYGYBJJJVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzylmorpholin-4-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(2-benzylmorpholin-4-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: 2-benzyl-4-[(4-pyridinylthio)acetyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.798508
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9433122
• LogD (pH = 7.4): 2.0437615
• Log P: 2.0452504
• Molar Refractivity: 92.6201 cm^3
• Polarizability: 36.130703 Å^3
• Polar Surface Area: 42.43 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: 2.58
• LOG S: -2.92
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5