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N-[3-(3-fluorophenyl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide

ChemBase ID: 410144
Molecular Formular: C26H29FN4O
Molecular Mass: 432.5330632
Monoisotopic Mass: 432.23253979
SMILES and InChIs

SMILES:
n1c(c(nc(c1C)C)C)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
Canonical SMILES:
O=C(C1CCN(CC1)Cc1nc(C)c(nc1C)C)Nc1cccc(c1)c1cccc(c1)F
InChI:
InChI=1S/C26H29FN4O/c1-17-18(2)29-25(19(3)28-17)16-31-12-10-20(11-13-31)26(32)30-24-9-5-7-22(15-24)21-6-4-8-23(27)14-21/h4-9,14-15,20H,10-13,16H2,1-3H3,(H,30,32)
InChIKey:
IZVTXXKZGRTKDN-UHFFFAOYSA-N

Cite this record

CBID:410144 http://www.chembase.cn/molecule-410144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(3-fluorophenyl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
IUPAC Traditional name
N-[3-(3-fluorophenyl)phenyl]-1-[(trimethylpyrazin-2-yl)methyl]piperidine-4-carboxamide
Synonyms
N-(3'-fluoro-3-biphenylyl)-1-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-4-piperidinecarboxamide

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 13.884967  H Acceptors
H Donor LogD (pH = 5.5) 1.4353613 
LogD (pH = 7.4) 2.9898002  Log P 3.25222 
Molar Refractivity 125.551 cm3 Polarizability 48.90944 Å3
Polar Surface Area 58.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.03  LOG S -6.18 
Polar Surface Area 58.12 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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