1-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 479118
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: c1(scc(c1)CN1CC(c2cnccc2)OCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C16H18N2O2S/c1-12(19)16-7-13(11-21-16)9-18-5-6-20-15(10-18)14-3-2-4-17-8-14/h2-4,7-8,11,15H,5-6,9-10H2,1H3
• InChIKey: GBPLDAPJIHODOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(pyridin-3-yl)morpholin-4-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-{4-[(2-pyridin-3-ylmorpholin-4-yl)methyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913758
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4378476
• LogD (pH = 7.4): 1.7279702
• Log P: 1.7332388
• Molar Refractivity: 83.0938 cm^3
• Polarizability: 32.119663 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: 0.29
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4