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2-methoxy-N-{1-[1-(4-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

ChemBase ID: 450128
Molecular Formular: C25H28N4O3
Molecular Mass: 432.51482
Monoisotopic Mass: 432.21614078
SMILES and InChIs

SMILES:
c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)C)CC1)NC(=O)C(c1ccccc1)OC
Canonical SMILES:
COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)C)c1ccccc1
InChI:
InChI=1S/C25H28N4O3/c1-18-8-10-20(11-9-18)25(31)28-16-13-21(14-17-28)29-22(12-15-26-29)27-24(30)23(32-2)19-6-4-3-5-7-19/h3-12,15,21,23H,13-14,16-17H2,1-2H3,(H,27,30)
InChIKey:
JMHPCTFBLOUZFE-UHFFFAOYSA-N

Cite this record

CBID:450128 http://www.chembase.cn/molecule-450128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-N-{1-[1-(4-methylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
IUPAC Traditional name
2-methoxy-N-{2-[1-(4-methylbenzoyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
Synonyms
2-methoxy-N-{1-[1-(4-methylbenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

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 12.7076845  H Acceptors
H Donor LogD (pH = 5.5) 3.1116416 
LogD (pH = 7.4) 3.1117084  Log P 3.1117115 
Molar Refractivity 135.323 cm3 Polarizability 46.81143 Å3
Polar Surface Area 76.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -6.47 
Polar Surface Area 76.46 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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