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

• ChemBase ID: 791912
• Molecular Formular: C22H32FN3O4
• Molecular Mass: 421.5055832
• Monoisotopic Mass: 421.23768474
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C22H32FN3O4/c1-2-29-22(28)25-14-10-19(11-15-25)26-18(5-8-21(26)27)9-12-24-13-16-30-20-6-3-17(23)4-7-20/h3-4,6-7,18-19,24H,2,5,8-16H2,1H3
• InChIKey: ZMOJGKCAPPSGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 43.359695 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.757272
• LogD (pH = 7.4): -0.6637395
• Log P: 1.4159412
• Molar Refractivity: 111.2777 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1
• Log P: 2.77
• LOG S: -4.07