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3-[1-(2-methylbenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

ChemBase ID: 322139
Molecular Formular: C25H32N4O2
Molecular Mass: 420.54718
Monoisotopic Mass: 420.25252628
SMILES and InChIs

SMILES:
C(=O)(N1CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1)c1c(C)cccc1
Canonical SMILES:
O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)C(=O)c1ccccc1C
InChI:
InChI=1S/C25H32N4O2/c1-20-7-2-3-9-22(20)25(31)29-14-6-8-21(19-29)11-12-24(30)28-17-15-27(16-18-28)23-10-4-5-13-26-23/h2-5,7,9-10,13,21H,6,8,11-12,14-19H2,1H3
InChIKey:
MWVWKYYLFYNUFB-UHFFFAOYSA-N

Cite this record

CBID:322139 http://www.chembase.cn/molecule-322139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-(2-methylbenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
IUPAC Traditional name
3-[1-(2-methylbenzoyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
Synonyms
1-{3-[1-(2-methylbenzoyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11246908 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) 2.45729  LogD (pH = 7.4) 3.2823923 
Log P 3.3243287  Molar Refractivity 123.7728 cm3
Polarizability 46.610153 Å3 Polar Surface Area 56.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.3  LOG S -5.26 
Polar Surface Area 56.75 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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