N-({3-methyl-7-[2-(piperidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide

• ChemBase ID: 320930
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(C(=O)CN2CCCCC2)Cc2c(c(CNC(=O)c3occc3)c(nc2)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccco1)C)CN1CCCCC1
• InChI: InChI=1S/C22H28N4O3/c1-16-19(13-24-22(28)20-6-5-11-29-20)18-7-10-26(14-17(18)12-23-16)21(27)15-25-8-3-2-4-9-25/h5-6,11-12H,2-4,7-10,13-15H2,1H3,(H,24,28)
• InChIKey: WLLFSMNSYJLIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methyl-7-[2-(piperidin-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({3-methyl-7-[2-(piperidin-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)furan-2-carboxamide
• Synonyms: N-{[3-methyl-7-(1-piperidinylacetyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937312
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6539419
• LogD (pH = 7.4): 0.17262655
• Log P: 0.6960239
• Molar Refractivity: 111.1657 cm^3
• Polarizability: 42.034676 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.33
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 5