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2-(4-methoxyphenyl)-N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

ChemBase ID: 470531
Molecular Formular: C25H30N4O2S
Molecular Mass: 450.5963
Monoisotopic Mass: 450.20894722
SMILES and InChIs

SMILES:
n1c(scc1C)CNC1CCN(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CC1
Canonical SMILES:
COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1scc(n1)C
InChI:
InChI=1S/C25H30N4O2S/c1-18-17-32-25(27-18)16-26-20-11-13-29(14-12-20)22-7-5-21(6-8-22)28-24(30)15-19-3-9-23(31-2)10-4-19/h3-10,17,20,26H,11-16H2,1-2H3,(H,28,30)
InChIKey:
SAKKLHXCGNTHKL-UHFFFAOYSA-N

Cite this record

CBID:470531 http://www.chembase.cn/molecule-470531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenyl)-N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
IUPAC Traditional name
2-(4-methoxyphenyl)-N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
Synonyms
2-(4-methoxyphenyl)-N-[4-(4-{[(4-methyl-1,3-thiazol-2-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33969063 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.493004  H Acceptors
H Donor LogD (pH = 5.5) 0.7049466 
LogD (pH = 7.4) 2.4452965  Log P 3.2272294 
Molar Refractivity 130.4306 cm3 Polarizability 49.427906 Å3
Polar Surface Area 66.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.01  LOG S -5.98 
Polar Surface Area 66.49 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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