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2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide

ChemBase ID: 420087
Molecular Formular: C26H38N4O2
Molecular Mass: 438.60552
Monoisotopic Mass: 438.29947648
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
Canonical SMILES:
Cc1cc(n(n1)CC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C)C
InChI:
InChI=1S/C26H38N4O2/c1-20-7-4-5-8-24(20)17-28-12-10-23(11-13-28)16-29(18-25-9-6-14-32-25)26(31)19-30-22(3)15-21(2)27-30/h4-5,7-8,15,23,25H,6,9-14,16-19H2,1-3H3
InChIKey:
MLROZNBXZFTQLC-UHFFFAOYSA-N

Cite this record

CBID:420087 http://www.chembase.cn/molecule-420087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
IUPAC Traditional name
2-(3,5-dimethylpyrazol-1-yl)-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)acetamide
Synonyms
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)acetamide

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.30065086  LogD (pH = 7.4) 1.1860881 
Log P 2.9943206  Molar Refractivity 140.5804 cm3
Polarizability 49.769043 Å3 Polar Surface Area 50.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.2  LOG S -4.33 
Polar Surface Area 50.6 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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