ethyl 1-(1-{[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase ID: 570382
• Molecular Formular: C29H35FN4O3
• Molecular Mass: 506.6116032
• Monoisotopic Mass: 506.26931922
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1)Cc1ncccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)F
• InChI: InChI=1S/C29H35FN4O3/c1-2-37-29(36)22-6-5-13-33(19-22)26-10-14-32(15-11-26)18-23-16-21-8-9-24(30)17-27(21)34(28(23)35)20-25-7-3-4-12-31-25/h3-4,7-9,12,16-17,22,26H,2,5-6,10-11,13-15,18-20H2,1H3
• InChIKey: XBJURDWULCKPGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-{[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1-{[7-fluoro-2-oxo-1-(pyridin-2-ylmethyl)quinolin-3-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• Synonyms: ethyl 1'-{[7-fluoro-2-oxo-1-(2-pyridinylmethyl)-1,2-dihydro-3-quinolinyl]methyl}-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8540994
• LogD (pH = 7.4): 0.43320525
• Log P: 2.774235
• Molar Refractivity: 141.6003 cm^3
• Polarizability: 54.484245 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.68
• LOG S: -4.49
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6