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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 and InChIs

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

Cite this record

CBID:340545 http://www.chembase.cn/molecule-340545.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.242027  H Acceptors
H Donor LogD (pH = 5.5) 1.3032675 
LogD (pH = 7.4) 1.3032128  Log P 1.3032682 
Molar Refractivity 103.2632 cm3 Polarizability 40.39039 Å3
Polar Surface Area 84.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.05  LOG S -1.6 
Polar Surface Area 84.94 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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