ethyl 4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazine-1-carboxylate

• ChemBase ID: 782365
• Molecular Formular: C28H31F3N4O2
• Molecular Mass: 512.5665496
• Monoisotopic Mass: 512.23991091
• SMILES: c1(nc2c(cc1CNCc1c(C(F)(F)F)cccc1)cc1c(c2)CCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc3CCCc3cc2cc1CNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H31F3N4O2/c1-2-37-27(36)35-12-10-34(11-13-35)26-23(15-22-14-19-7-5-8-20(19)16-25(22)33-26)18-32-17-21-6-3-4-9-24(21)28(29,30)31/h3-4,6,9,14-16,32H,2,5,7-8,10-13,17-18H2,1H3
• InChIKey: UTKVHOVMHGISJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-[({[2-(trifluoromethyl)phenyl]methyl}amino)methyl]-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperazine-1-carboxylate
• Synonyms: ethyl 4-[3-({[2-(trifluoromethyl)benzyl]amino}methyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2984765
• LogD (pH = 7.4): 5.0295095
• Log P: 6.051871
• Molar Refractivity: 138.1304 cm^3
• Polarizability: 52.50324 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.56
• LOG S: -8.11
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5