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N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide

ChemBase ID: 320400
Molecular Formular: C27H39N5O2
Molecular Mass: 465.63086
Monoisotopic Mass: 465.31037551
SMILES and InChIs

SMILES:
C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)CN2CCCCC2)CC1)C)Cn1nccc1
Canonical SMILES:
O=C(N(C(C1CCN(CC1)C(=O)CN1CCCCC1)Cc1ccccc1C)C)Cn1cccn1
InChI:
InChI=1S/C27H39N5O2/c1-22-9-4-5-10-24(22)19-25(29(2)26(33)21-32-16-8-13-28-32)23-11-17-31(18-12-23)27(34)20-30-14-6-3-7-15-30/h4-5,8-10,13,16,23,25H,3,6-7,11-12,14-15,17-21H2,1-2H3
InChIKey:
PDAJOWVGPWNETI-UHFFFAOYSA-N

Cite this record

CBID:320400 http://www.chembase.cn/molecule-320400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}ethyl]-2-(1H-pyrazol-1-yl)acetamide
IUPAC Traditional name
N-methyl-N-[2-(2-methylphenyl)-1-{1-[2-(piperidin-1-yl)acetyl]piperidin-4-yl}ethyl]-2-(pyrazol-1-yl)acetamide
Synonyms
N-methyl-N-{2-(2-methylphenyl)-1-[1-(1-piperidinylacetyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)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)
H Acceptors H Donor
LogD (pH = 5.5) 0.1539409  LogD (pH = 7.4) 1.9102782 
Log P 2.5619874  Molar Refractivity 146.8519 cm3
Polarizability 52.287033 Å3 Polar Surface Area 61.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.41  LOG S -2.82 
Polar Surface Area 61.68 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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