ethyl 1-{5,8-dimethoxy-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate

• ChemBase ID: 450120
• Molecular Formular: C28H32F3N3O4
• Molecular Mass: 531.5665896
• Monoisotopic Mass: 531.23449118
• SMILES: c1(nc2c(cc1CNCc1cc(C(F)(F)F)ccc1)c(ccc2OC)OC)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1nc2c(OC)ccc(c2cc1CNCc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C28H32F3N3O4/c1-4-38-27(35)19-10-12-34(13-11-19)26-20(15-22-23(36-2)8-9-24(37-3)25(22)33-26)17-32-16-18-6-5-7-21(14-18)28(29,30)31/h5-9,14-15,19,32H,4,10-13,16-17H2,1-3H3
• InChIKey: GGNXUELXQHGAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{5,8-dimethoxy-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{5,8-dimethoxy-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]quinolin-2-yl}piperidine-4-carboxylate
• Synonyms: ethyl 1-[5,8-dimethoxy-3-({[3-(trifluoromethyl)benzyl]amino}methyl)-2-quinolinyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5384915
• LogD (pH = 7.4): 4.244558
• Log P: 5.2545424
• Molar Refractivity: 139.3817 cm^3
• Polarizability: 53.643402 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.71
• LOG S: -7.39
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 6