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2-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one

ChemBase ID: 370916
Molecular Formular: C23H28N2O3
Molecular Mass: 380.48002
Monoisotopic Mass: 380.20999277
SMILES and InChIs

SMILES:
C1(=C(CCC1=O)c1ccccc1)CC(=O)N1CCC(C(=O)N2CCCC2)CC1
Canonical SMILES:
O=C(N1CCC(CC1)C(=O)N1CCCC1)CC1=C(CCC1=O)c1ccccc1
InChI:
InChI=1S/C23H28N2O3/c26-21-9-8-19(17-6-2-1-3-7-17)20(21)16-22(27)24-14-10-18(11-15-24)23(28)25-12-4-5-13-25/h1-3,6-7,18H,4-5,8-16H2
InChIKey:
WADDFHAJVMDQDX-UHFFFAOYSA-N

Cite this record

CBID:370916 http://www.chembase.cn/molecule-370916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one
IUPAC Traditional name
2-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}-3-phenylcyclopent-2-en-1-one
Synonyms
2-{2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethyl}-3-phenyl-2-cyclopenten-1-one

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 17.182016  H Acceptors
H Donor LogD (pH = 5.5) 1.8369516 
LogD (pH = 7.4) 1.8369522  Log P 1.8369522 
Molar Refractivity 108.8943 cm3 Polarizability 41.76801 Å3
Polar Surface Area 57.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.57  LOG S -4.17 
Polar Surface Area 57.69 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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