1-[2-(3-phenylpropyl)morpholin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 517825
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: N1(C(=O)CSc2ncccc2)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCCc1ccccc1)CSc1ccccn1
• InChI: InChI=1S/C20H24N2O2S/c23-20(16-25-19-11-4-5-12-21-19)22-13-14-24-18(15-22)10-6-9-17-7-2-1-3-8-17/h1-5,7-8,11-12,18H,6,9-10,13-16H2
• InChIKey: ZMWHTOROLLIXAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-phenylpropyl)morpholin-4-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[2-(3-phenylpropyl)morpholin-4-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: 2-(3-phenylpropyl)-4-[(2-pyridinylthio)acetyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.742142
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5259979
• LogD (pH = 7.4): 3.5288093
• Log P: 3.5288453
• Molar Refractivity: 102.1356 cm^3
• Polarizability: 39.755833 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -4.49
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7