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

• ChemBase ID: 772416
• Molecular Formular: C18H18F3N3O
• Molecular Mass: 349.3502296
• Monoisotopic Mass: 349.14019687
• SMILES: C(c1c(C(=O)NCc2c3c(cnc2C)CNCC3)cccc1)(F)(F)F
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1C(F)(F)F)CCNC2
• InChI: InChI=1S/C18H18F3N3O/c1-11-15(13-6-7-22-8-12(13)9-23-11)10-24-17(25)14-4-2-3-5-16(14)18(19,20)21/h2-5,9,22H,6-8,10H2,1H3,(H,24,25)
• InChIKey: LPMNSAFCGMQELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.442777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.867017
• LogD (pH = 7.4): 0.6652292
• Log P: 2.1618187
• Molar Refractivity: 89.6116 cm^3
• Polarizability: 32.747272 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: 2.07
• LOG S: -2.21
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4