3-[(3S)-3-ethylmorpholin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 566104
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: N1(CCC(=O)NCc2ccc(F)cc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O2/c1-2-15-12-21-10-9-19(15)8-7-16(20)18-11-13-3-5-14(17)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,18,20)/t15-/m0/s1
• InChIKey: HQMMYBFOBXYALR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-3-ethylmorpholin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3S)-3-ethylmorpholin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[(3S)-3-ethylmorpholin-4-yl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41785368
• LogD (pH = 7.4): 1.3240423
• Log P: 1.909671
• Molar Refractivity: 80.3373 cm^3
• Polarizability: 31.105688 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -2.7
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6