(2R)-1-[(3S)-3-ethylmorpholin-4-yl]-2-hydroxy-2-phenylethan-1-one

• ChemBase ID: 818657
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N1[C@H](COCC1)CC)[C@@H](c1ccccc1)O
• Canonical SMILES: CC[C@H]1COCCN1C(=O)[C@@H](c1ccccc1)O
• InChI: InChI=1S/C14H19NO3/c1-2-12-10-18-9-8-15(12)14(17)13(16)11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: KJHLIDXBMIHFIW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(3S)-3-ethylmorpholin-4-yl]-2-hydroxy-2-phenylethan-1-one
• IUPAC Traditional name: (2R)-1-[(3S)-3-ethylmorpholin-4-yl]-2-hydroxy-2-phenylethanone
• Synonyms: (1R)-2-[(3S)-3-ethylmorpholin-4-yl]-2-oxo-1-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2568421
• LogD (pH = 7.4): 1.2568382
• Log P: 1.2568421
• Molar Refractivity: 68.3367 cm^3
• Polarizability: 26.850214 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.79
• LOG S: -2.55
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3