2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase ID: 845874
• Molecular Formular: C18H17FN2O3
• Molecular Mass: 328.3375832
• Monoisotopic Mass: 328.12232063
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O3/c1-24-17-11-20-15(10-16(17)22)18(23)21-8-6-13(7-9-21)12-2-4-14(19)5-3-12/h2-6,10-11H,7-9H2,1H3,(H,20,22)
• InChIKey: SOJTVAVGYFKFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• Synonyms: 2-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5-methoxypyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.240665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7106675
• LogD (pH = 7.4): 1.7048188
• Log P: 1.7107432
• Molar Refractivity: 90.9539 cm^3
• Polarizability: 33.117313 Å^3
• Polar Surface Area: 58.64 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: 0.58
• LOG S: -2.09
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3