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N-[(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

ChemBase ID: 370226
Molecular Formular: C19H26N4O
Molecular Mass: 326.43594
Monoisotopic Mass: 326.21066147
SMILES and InChIs

SMILES:
n1(nccc1)Cc1c(CN2CC(CNC(=O)C)CCC2)cccc1
Canonical SMILES:
CC(=O)NCC1CCCN(C1)Cc1ccccc1Cn1cccn1
InChI:
InChI=1S/C19H26N4O/c1-16(24)20-12-17-6-4-10-22(13-17)14-18-7-2-3-8-19(18)15-23-11-5-9-21-23/h2-3,5,7-9,11,17H,4,6,10,12-15H2,1H3,(H,20,24)
InChIKey:
TXKWEAWYRLKWRQ-UHFFFAOYSA-N

Cite this record

CBID:370226 http://www.chembase.cn/molecule-370226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
IUPAC Traditional name
N-[(1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
Synonyms
N-({1-[2-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-3-yl}methyl)acetamide

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 15.902071  H Acceptors
H Donor LogD (pH = 5.5) -1.5453335 
LogD (pH = 7.4) 0.09423066  Log P 1.5991577 
Molar Refractivity 107.6615 cm3 Polarizability 37.06852 Å3
Polar Surface Area 50.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.94  LOG S -2.38 
Polar Surface Area 50.16 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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