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1-(pyridin-3-ylmethyl)-4-[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine

ChemBase ID: 340297
Molecular Formular: C27H33N5O2S
Molecular Mass: 491.64822
Monoisotopic Mass: 491.23549632
SMILES and InChIs

SMILES:
C(=O)(c1scnc1)N1CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
Canonical SMILES:
O=C(c1cncs1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
InChI:
InChI=1S/C27H33N5O2S/c33-27(26-16-29-21-35-26)32-10-2-4-24(19-32)20-34-25-7-5-22(6-8-25)17-30-11-13-31(14-12-30)18-23-3-1-9-28-15-23/h1,3,5-9,15-16,21,24H,2,4,10-14,17-20H2
InChIKey:
MBBUSQCYGNYJOD-UHFFFAOYSA-N

Cite this record

CBID:340297 http://www.chembase.cn/molecule-340297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-ylmethyl)-4-[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
IUPAC Traditional name
1-(pyridin-3-ylmethyl)-4-[(4-{[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine
Synonyms
1-(3-pyridinylmethyl)-4-(4-{[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)piperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13853507 external link Add to cart
Data Source Data ID Price
ChemBridge
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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) 0.1869163  LogD (pH = 7.4) 1.9305384 
Log P 2.5121562  Molar Refractivity 139.6742 cm3
Polarizability 53.60871 Å3 Polar Surface Area 61.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.41  LOG S -2.31 
Polar Surface Area 61.8 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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