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

• ChemBase ID: 429651
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: c1(C(=O)N2Cc3c(n(c(=O)c(c3)c3ccncc3)CCN3CCCCC3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1)C
• InChI: InChI=1S/C27H32N4O3/c1-19-16-23(20(2)34-19)26(32)30-13-8-25-22(18-30)17-24(21-6-9-28-10-7-21)27(33)31(25)15-14-29-11-4-3-5-12-29/h6-7,9-10,16-17H,3-5,8,11-15,18H2,1-2H3
• InChIKey: PUTLMKNQPIIMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.085982
• LogD (pH = 7.4): 0.7023752
• Log P: 1.5854372
• Molar Refractivity: 134.9032 cm^3
• Polarizability: 50.014732 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.1
• LOG S: -4.14
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5