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4-benzyl-1-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidine

ChemBase ID: 866272
Molecular Formular: C21H27N3O2
Molecular Mass: 353.45798
Monoisotopic Mass: 353.21032712
SMILES and InChIs

SMILES:
c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)N1CCCC1
Canonical SMILES:
O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)N1CCCC1
InChI:
InChI=1S/C21H27N3O2/c25-21(24-10-4-5-11-24)20-15-19(26-22-20)16-23-12-8-18(9-13-23)14-17-6-2-1-3-7-17/h1-3,6-7,15,18H,4-5,8-14,16H2
InChIKey:
FGCWOTKTNUXDCB-UHFFFAOYSA-N

Cite this record

CBID:866272 http://www.chembase.cn/molecule-866272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-1-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidine
IUPAC Traditional name
4-benzyl-1-{[3-(pyrrolidine-1-carbonyl)-1,2-oxazol-5-yl]methyl}piperidine
Synonyms
4-benzyl-1-{[3-(1-pyrrolidinylcarbonyl)-5-isoxazolyl]methyl}piperidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66828589 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.9382605  LogD (pH = 7.4) 2.6052077 
Log P 3.0045872  Molar Refractivity 103.3476 cm3
Polarizability 38.99345 Å3 Polar Surface Area 49.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -3.61 
Polar Surface Area 49.58 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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