ethyl 1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate

• ChemBase ID: 637522
• Molecular Formular: C27H32FN3O4
• Molecular Mass: 481.5590832
• Monoisotopic Mass: 481.23768474
• SMILES: c1(nc2c(cc1CNCc1c(F)cccc1)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNCc1ccccc1F)OC
• InChI: InChI=1S/C27H32FN3O4/c1-4-35-27(32)19-9-7-11-31(17-19)26-21(16-29-15-18-8-5-6-10-22(18)28)12-20-13-24(33-2)25(34-3)14-23(20)30-26/h5-6,8,10,12-14,19,29H,4,7,9,11,15-17H2,1-3H3
• InChIKey: QCCWPLXIPLPLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-({[(2-fluorophenyl)methyl]amino}methyl)-6,7-dimethoxyquinolin-2-yl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(3-{[(2-fluorobenzyl)amino]methyl}-6,7-dimethoxy-2-quinolinyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3340628
• LogD (pH = 7.4): 4.0843163
• Log P: 4.6753035
• Molar Refractivity: 133.4704 cm^3
• Polarizability: 52.32291 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.21
• LOG S: -6.19
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6