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2-phenoxy-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one

ChemBase ID: 370554
Molecular Formular: C21H26N4O2
Molecular Mass: 366.45674
Monoisotopic Mass: 366.20557609
SMILES and InChIs

SMILES:
N1(C(=O)COc2ccccc2)CC(C2CCN(c3ncccn3)CC2)CC1
Canonical SMILES:
O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)COc1ccccc1
InChI:
InChI=1S/C21H26N4O2/c26-20(16-27-19-5-2-1-3-6-19)25-14-9-18(15-25)17-7-12-24(13-8-17)21-22-10-4-11-23-21/h1-6,10-11,17-18H,7-9,12-16H2
InChIKey:
IIWSQYAGCRBKBT-UHFFFAOYSA-N

Cite this record

CBID:370554 http://www.chembase.cn/molecule-370554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenoxy-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
IUPAC Traditional name
2-phenoxy-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
Synonyms
2-{4-[1-(phenoxyacetyl)-3-pyrrolidinyl]-1-piperidinyl}pyrimidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.58395  H Acceptors
H Donor LogD (pH = 5.5) 2.3235729 
LogD (pH = 7.4) 2.3257966  Log P 2.325825 
Molar Refractivity 105.0173 cm3 Polarizability 39.95898 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.59  LOG S -4.3 
Polar Surface Area 58.56 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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