3-[4-(dimethylamino)phenyl]-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one

• ChemBase ID: 645943
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-4-15-13-21-12-11-19(15)17(20)10-7-14-5-8-16(9-6-14)18(2)3/h5-6,8-9,15H,4,7,10-13H2,1-3H3/t15-/m0/s1
• InChIKey: LPOSJGBNMSNTKO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one
• Synonyms: (4-{3-[(3S)-3-ethylmorpholin-4-yl]-3-oxopropyl}phenyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4227629
• LogD (pH = 7.4): 2.5231702
• Log P: 2.5246131
• Molar Refractivity: 86.0281 cm^3
• Polarizability: 32.89413 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.03
• LOG S: -3.91
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5