1-(azetidin-1-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 686637
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N1CCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCC1
• InChI: InChI=1S/C14H19N3O2/c18-14(17-5-2-6-17)13(12-3-1-4-15-11-12)16-7-9-19-10-8-16/h1,3-4,11,13H,2,5-10H2
• InChIKey: UNGSMHOIOXNAKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azetidin-1-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(azetidin-1-yl)-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• Synonyms: 4-(2-azetidin-1-yl-2-oxo-1-pyridin-3-ylethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49190268
• LogD (pH = 7.4): -0.3057049
• Log P: -0.3027464
• Molar Refractivity: 71.8602 cm^3
• Polarizability: 27.974554 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.32
• LOG S: -0.84
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3