3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 398411
• Molecular Formular: C29H32FN3O3
• Molecular Mass: 489.5810832
• Monoisotopic Mass: 489.24277012
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(OC)cccc1)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1cccc(c1)F
• InChI: InChI=1S/C29H32FN3O3/c1-36-27-11-4-3-10-24(27)28(34)32-15-12-26-22(20-32)19-25(21-8-7-9-23(30)18-21)29(35)33(26)17-16-31-13-5-2-6-14-31/h3-4,7-11,18-19H,2,5-6,12-17,20H2,1H3
• InChIKey: OTBAACZKUNSMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-fluorophenyl)-6-(2-methoxybenzoyl)-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.58882916
• LogD (pH = 7.4): 2.3627858
• Log P: 3.2487721
• Molar Refractivity: 140.9269 cm^3
• Polarizability: 52.683834 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.71
• LOG S: -5.15
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 5