6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 370232
• Molecular Formular: C28H32N4O3
• Molecular Mass: 472.57868
• Monoisotopic Mass: 472.2474409
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1c(OC)cccc1)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C28H32N4O3/c1-35-26-8-4-3-7-23(26)27(33)31-16-11-25-22(20-31)19-24(21-9-12-29-13-10-21)28(34)32(25)18-17-30-14-5-2-6-15-30/h3-4,7-10,12-13,19H,2,5-6,11,14-18,20H2,1H3
• InChIKey: MIJRNDOEFWJQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(2-methoxybenzoyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(2-methoxybenzoyl)-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.78302145
• LogD (pH = 7.4): 1.0053358
• Log P: 1.8883977
• Molar Refractivity: 138.5536 cm^3
• Polarizability: 52.131134 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.85
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5