ethyl 4-[({5-[(3-fluorophenyl)methyl]-6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]piperidine-1-carboxylate

• ChemBase ID: 494522
• Molecular Formular: C26H28FN3O5
• Molecular Mass: 481.5160232
• Monoisotopic Mass: 481.20129923
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNC1CCN(C(=O)OCC)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cc2cc3OCOc3cc2n(c1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H28FN3O5/c1-2-33-26(32)29-8-6-21(7-9-29)28-14-19-11-18-12-23-24(35-16-34-23)13-22(18)30(25(19)31)15-17-4-3-5-20(27)10-17/h3-5,10-13,21,28H,2,6-9,14-16H2,1H3
• InChIKey: QZQOGZZUHMWEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[({5-[(3-fluorophenyl)methyl]-6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[({5-[(3-fluorophenyl)methyl]-6-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}methyl)amino]piperidine-1-carboxylate
• Synonyms: ethyl 4-({[5-(3-fluorobenzyl)-6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4505891
• LogD (pH = 7.4): 0.9611958
• Log P: 2.6218944
• Molar Refractivity: 127.6494 cm^3
• Polarizability: 49.026123 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.92
• LOG S: -5.03
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5