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2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

ChemBase ID: 340102
Molecular Formular: C25H29N5O3
Molecular Mass: 447.52946
Monoisotopic Mass: 447.22703981
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCn1nccc1)Cc1cc(Oc2ccccc2)ccc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCCn1cccn1
InChI:
InChI=1S/C25H29N5O3/c31-24(26-11-5-14-30-15-6-12-28-30)18-23-25(32)27-13-16-29(23)19-20-7-4-10-22(17-20)33-21-8-2-1-3-9-21/h1-4,6-10,12,15,17,23H,5,11,13-14,16,18-19H2,(H,26,31)(H,27,32)
InChIKey:
AVVATOINNAYQNT-UHFFFAOYSA-N

Cite this record

CBID:340102 http://www.chembase.cn/molecule-340102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[3-(1H-pyrazol-1-yl)propyl]acetamide
IUPAC Traditional name
2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[3-(pyrazol-1-yl)propyl]acetamide
Synonyms
2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)propyl]acetamide

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 13.687759  H Acceptors
H Donor LogD (pH = 5.5) 1.0792918 
LogD (pH = 7.4) 1.7503943  Log P 1.771348 
Molar Refractivity 136.782 cm3 Polarizability 48.68603 Å3
Polar Surface Area 88.49 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.75  LOG S -3.86 
Polar Surface Area 88.49 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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