2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 368330
• Molecular Formular: C18H21FN2O2
• Molecular Mass: 316.3699432
• Monoisotopic Mass: 316.15870614
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(c2ccc(cc2)F)OCC1)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H21FN2O2/c1-12-9-20-16(13(2)18(12)22)10-21-7-8-23-17(11-21)14-3-5-15(19)6-4-14/h3-6,9,17H,7-8,10-11H2,1-2H3,(H,20,22)
• InChIKey: XIOKYKMCUXDJBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[2-(4-fluorophenyl)morpholin-4-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -2.49

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.837843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9941555
• LogD (pH = 7.4): 2.6190035
• Log P: 2.6372037
• Molar Refractivity: 88.9939 cm^3
• Polarizability: 33.566376 Å^3
• Polar Surface Area: 41.57 Å^2