(3S)-3-ethyl-4-(2-ethylpyridine-4-carbonyl)morpholine

• ChemBase ID: 600090
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1[C@H](COCC1)CC)c1cc(ncc1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C14H20N2O2/c1-3-12-9-11(5-6-15-12)14(17)16-7-8-18-10-13(16)4-2/h5-6,9,13H,3-4,7-8,10H2,1-2H3/t13-/m0/s1
• InChIKey: MDKBCGVUIPOFBM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-ethyl-4-(2-ethylpyridine-4-carbonyl)morpholine
• IUPAC Traditional name: (3S)-3-ethyl-4-(2-ethylpyridine-4-carbonyl)morpholine
• Synonyms: (3S)-3-ethyl-4-(2-ethylisonicotinoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5962882
• LogD (pH = 7.4): 1.6059442
• Log P: 1.6060688
• Molar Refractivity: 70.0086 cm^3
• Polarizability: 26.885012 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.65
• LOG S: -1.57
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3