2-(4-benzylmorpholin-2-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 684872
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: N1(C(=O)CC2OCCN(C2)Cc2ccccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CC1OCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-21(24-14-18(15-24)20-8-4-5-9-22-20)12-19-16-23(10-11-26-19)13-17-6-2-1-3-7-17/h1-9,18-19H,10-16H2
• InChIKey: XSWGTOLUYYUIPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylmorpholin-2-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-benzylmorpholin-2-yl)-1-[3-(pyridin-2-yl)azetidin-1-yl]ethanone
• Synonyms: 4-benzyl-2-{2-oxo-2-[3-(2-pyridinyl)-1-azetidinyl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.14503404
• LogD (pH = 7.4): 1.5622967
• Log P: 1.7173923
• Molar Refractivity: 100.4658 cm^3
• Polarizability: 39.406246 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -1.25
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5