1-benzyl-3-(2-methoxyphenyl)-6-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 716504
• Molecular Formular: C28H27N3O2
• Molecular Mass: 437.53288
• Monoisotopic Mass: 437.21032712
• SMILES: n1(c(=O)c(cc2c1CCN(C2)Cc1ccncc1)c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1c1cc2CN(CCc2n(c1=O)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C28H27N3O2/c1-33-27-10-6-5-9-24(27)25-17-23-20-30(18-22-11-14-29-15-12-22)16-13-26(23)31(28(25)32)19-21-7-3-2-4-8-21/h2-12,14-15,17H,13,16,18-20H2,1H3
• InChIKey: CRSWOZMOGKZCME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(2-methoxyphenyl)-6-(pyridin-4-ylmethyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-benzyl-3-(2-methoxyphenyl)-6-(pyridin-4-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-benzyl-3-(2-methoxyphenyl)-6-(4-pyridinylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.708867
• LogD (pH = 7.4): 3.1848977
• Log P: 3.3872645
• Molar Refractivity: 132.676 cm^3
• Polarizability: 50.43853 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -4.25
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5