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N-(1-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

ChemBase ID: 322471
Molecular Formular: C27H31FN4O2
Molecular Mass: 462.5590432
Monoisotopic Mass: 462.24310447
SMILES and InChIs

SMILES:
c1(C(=O)N(C(C2CCN(C(=O)Cc3c(F)cccc3)CC2)Cc2ccccc2)C)nn(cc1)C
Canonical SMILES:
Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)Cc1ccccc1F)Cc1ccccc1)C
InChI:
InChI=1S/C27H31FN4O2/c1-30-15-14-24(29-30)27(34)31(2)25(18-20-8-4-3-5-9-20)21-12-16-32(17-13-21)26(33)19-22-10-6-7-11-23(22)28/h3-11,14-15,21,25H,12-13,16-19H2,1-2H3
InChIKey:
ZUUKIPPTQKOWAR-UHFFFAOYSA-N

Cite this record

CBID:322471 http://www.chembase.cn/molecule-322471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide
IUPAC Traditional name
N-(1-{1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl}-2-phenylethyl)-N,1-dimethylpyrazole-3-carboxamide
Synonyms
N-(1-{1-[(2-fluorophenyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11295498 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) 3.8491917  LogD (pH = 7.4) 3.8491929 
Log P 3.849193  Molar Refractivity 141.9776 cm3
Polarizability 49.479706 Å3 Polar Surface Area 58.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.27  LOG S -5.33 
Polar Surface Area 58.44 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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