1-(cyclopropylmethyl)-6-(1-ethylpiperidin-4-yl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 726021
• Molecular Formular: C29H36N4O
• Molecular Mass: 456.62234
• Monoisotopic Mass: 456.28891179
• SMILES: n1(c(=O)c(cc2c1CCN(C2)C1CCN(CC1)CC)c1c2c(nc(cc2)C)ccc1)CC1CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C29H36N4O/c1-3-31-14-11-23(12-15-31)32-16-13-28-22(19-32)17-26(29(34)33(28)18-21-8-9-21)24-5-4-6-27-25(24)10-7-20(2)30-27/h4-7,10,17,21,23H,3,8-9,11-16,18-19H2,1-2H3
• InChIKey: CUANXLPTOSBXIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-6-(1-ethylpiperidin-4-yl)-3-(2-methylquinolin-5-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 1-(cyclopropylmethyl)-6-(1-ethylpiperidin-4-yl)-3-(2-methylquinolin-5-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 1-(cyclopropylmethyl)-6-(1-ethyl-4-piperidinyl)-3-(2-methyl-5-quinolinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8990678
• LogD (pH = 7.4): 0.61699325
• Log P: 2.7668781
• Molar Refractivity: 139.799 cm^3
• Polarizability: 54.69549 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.77
• LOG S: -4.56
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4