ethyl 4-[2-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 695926
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C21H30FN3O3/c1-2-28-21(27)24-13-10-19(11-14-24)25-18(7-8-20(25)26)9-12-23-15-16-3-5-17(22)6-4-16/h3-6,18-19,23H,2,7-15H2,1H3
• InChIKey: SMZNZZUZBFLYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(2-{[(4-fluorophenyl)methyl]amino}ethyl)-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-(2-{2-[(4-fluorobenzyl)amino]ethyl}-5-oxo-1-pyrrolidinyl)-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.674903
• LogD (pH = 7.4): -0.5711933
• Log P: 1.4963647
• Molar Refractivity: 105.3381 cm^3
• Polarizability: 40.81542 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.11
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6