3-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase ID: 567627
• Molecular Formular: C23H22FN3O
• Molecular Mass: 375.4386832
• Monoisotopic Mass: 375.17469056
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H22FN3O/c1-15-22(21-9-10-25-12-19(21)13-26-15)14-27-23(28)18-4-2-3-17(11-18)16-5-7-20(24)8-6-16/h2-8,11,13,25H,9-10,12,14H2,1H3,(H,27,28)
• InChIKey: ZQFFXGNDPDHPNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(4-fluorophenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• Synonyms: 4'-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.006586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04505446
• LogD (pH = 7.4): 1.577297
• Log P: 3.0738976
• Molar Refractivity: 108.9905 cm^3
• Polarizability: 42.2982 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -3.02
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4