ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 340545
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)[C@H]1NC(=O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)[C@@H]1CCC(=O)N1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O5/c1-3-28-20(26)21(14-15-4-6-16(27-2)7-5-15)10-12-23(13-11-21)19(25)17-8-9-18(24)22-17/h4-7,17H,3,8-14H2,1-2H3,(H,22,24)/t17-/m0/s1
• InChIKey: WQSZJURCRIDZJV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-methoxybenzyl)-1-(5-oxo-L-prolyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.242027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3032675
• LogD (pH = 7.4): 1.3032128
• Log P: 1.3032682
• Molar Refractivity: 103.2632 cm^3
• Polarizability: 40.39039 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.05
• LOG S: -1.6
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4