3-(3-fluorophenyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 603556
• Molecular Formular: C25H28FN5O3
• Molecular Mass: 465.5199232
• Monoisotopic Mass: 465.217618
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nonc1C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1nonc1C
• InChI: InChI=1S/C25H28FN5O3/c1-17-23(28-34-27-17)25(33)30-11-8-22-19(16-30)15-21(18-6-5-7-20(26)14-18)24(32)31(22)13-12-29-9-3-2-4-10-29/h5-7,14-15H,2-4,8-13,16H2,1H3
• InChIKey: FIJCDDVGSSKAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-6-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-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-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-fluorophenyl)-6-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1-[2-(1-piperidinyl)ethyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1474336
• LogD (pH = 7.4): 0.6265228
• Log P: 1.5125091
• Molar Refractivity: 129.0538 cm^3
• Polarizability: 47.11793 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.75
• LOG S: -3.74
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5