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

• ChemBase ID: 401964
• Molecular Formular: C26H29FN4O3
• Molecular Mass: 464.5318632
• Monoisotopic Mass: 464.22236903
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(nco1)C)C2)c1cc(F)ccc1)CCN1CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cc2CN(CCc2n(c1=O)CCN1CCCCC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C26H29FN4O3/c1-18-24(34-17-28-18)26(33)30-11-8-23-20(16-30)15-22(19-6-5-7-21(27)14-19)25(32)31(23)13-12-29-9-3-2-4-10-29/h5-7,14-15,17H,2-4,8-13,16H2,1H3
• InChIKey: CJBHEGSMECOHQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-6-(4-methyl-1,3-oxazole-5-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-1,3-oxazole-5-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(3-fluorophenyl)-6-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-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): -1.260237
• LogD (pH = 7.4): 0.51371974
• Log P: 1.399706
• Molar Refractivity: 129.6421 cm^3
• Polarizability: 47.954567 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.83
• LOG S: -4.15
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5