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N-cyclooctyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

ChemBase ID: 323611
Molecular Formular: C25H40N4O
Molecular Mass: 412.6113
Monoisotopic Mass: 412.32021192
SMILES and InChIs

SMILES:
C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCCCCCC1
Canonical SMILES:
O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CCCCCCC1
InChI:
InChI=1S/C25H40N4O/c30-25(27-23-8-4-2-1-3-5-9-23)22-7-6-16-29(20-22)24-12-17-28(18-13-24)19-21-10-14-26-15-11-21/h10-11,14-15,22-24H,1-9,12-13,16-20H2,(H,27,30)
InChIKey:
ZCLNJGMGKIGSLU-UHFFFAOYSA-N

Cite this record

CBID:323611 http://www.chembase.cn/molecule-323611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclooctyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
IUPAC Traditional name
N-cyclooctyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
Synonyms
N-cyclooctyl-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.023626  H Acceptors
H Donor LogD (pH = 5.5) -1.6169684 
LogD (pH = 7.4) 0.38371545  Log P 3.0579357 
Molar Refractivity 123.0579 cm3 Polarizability 48.346516 Å3
Polar Surface Area 48.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.31  LOG S -3.73 
Polar Surface Area 48.47 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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