ethyl 4-[(4-methoxyphenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 659363
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)(Cc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C24H32N2O5/c1-4-12-26-17-19(15-21(26)27)22(28)25-13-10-24(11-14-25,23(29)31-5-2)16-18-6-8-20(30-3)9-7-18/h4,6-9,19H,1,5,10-17H2,2-3H3
• InChIKey: JUMILDKOTLPYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methoxyphenyl)methyl]-1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidine-4-carboxylate
• Synonyms: ethyl 1-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-4-(4-methoxybenzyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9469061
• LogD (pH = 7.4): 1.9469064
• Log P: 1.9469064
• Molar Refractivity: 117.5786 cm^3
• Polarizability: 45.65267 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.22
• LOG S: -1.39
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6