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

• ChemBase ID: 527566
• Molecular Formular: C14H18F3N3O
• Molecular Mass: 301.3074296
• Monoisotopic Mass: 301.14019687
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC(F)(F)F
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3N3O/c1-9-12(8-20-13(21)2-4-14(15,16)17)11-3-5-18-6-10(11)7-19-9/h7,18H,2-6,8H2,1H3,(H,20,21)
• InChIKey: JWZSKXUPWSLZFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.784896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.263785
• LogD (pH = 7.4): -0.73154557
• Log P: 0.765062
• Molar Refractivity: 72.9786 cm^3
• Polarizability: 27.154335 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.08
• LOG S: -1.48
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5