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3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-N-(2-phenylethyl)piperidine-1-carboxamide

ChemBase ID: 865889
Molecular Formular: C26H35N5O2
Molecular Mass: 449.5884
Monoisotopic Mass: 449.27907539
SMILES and InChIs

SMILES:
N1(C(=O)NCCc2ccccc2)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)NCCc1ccccc1
InChI:
InChI=1S/C26H35N5O2/c32-25(30-19-17-29(18-20-30)24-10-4-5-14-27-24)12-11-23-9-6-16-31(21-23)26(33)28-15-13-22-7-2-1-3-8-22/h1-5,7-8,10,14,23H,6,9,11-13,15-21H2,(H,28,33)
InChIKey:
ZJOMUWZWUNBLEW-UHFFFAOYSA-N

Cite this record

CBID:865889 http://www.chembase.cn/molecule-865889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-N-(2-phenylethyl)piperidine-1-carboxamide
IUPAC Traditional name
3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}-N-(2-phenylethyl)piperidine-1-carboxamide
Synonyms
3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-N-(2-phenylethyl)-1-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 15.389573  H Acceptors
H Donor LogD (pH = 5.5) 1.9929589 
LogD (pH = 7.4) 2.8180614  Log P 2.8599975 
Molar Refractivity 131.0021 cm3 Polarizability 49.88221 Å3
Polar Surface Area 68.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.72  LOG S -6.7 
Polar Surface Area 68.78 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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