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2-{4-[(3-{[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}pyrimidine

ChemBase ID: 470156
Molecular Formular: C27H32ClN5O4S
Molecular Mass: 558.09208
Monoisotopic Mass: 557.18635321
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(ccc1OC)Cl)N1CCC(Oc2cc(CN3CCN(c4ncccn4)CC3)ccc2)CC1
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)c1ncccn1)Cl
InChI:
InChI=1S/C27H32ClN5O4S/c1-36-25-7-6-22(28)19-26(25)38(34,35)33-12-8-23(9-13-33)37-24-5-2-4-21(18-24)20-31-14-16-32(17-15-31)27-29-10-3-11-30-27/h2-7,10-11,18-19,23H,8-9,12-17,20H2,1H3
InChIKey:
PVBFNRGSTPWDGG-UHFFFAOYSA-N

Cite this record

CBID:470156 http://www.chembase.cn/molecule-470156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(3-{[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}pyrimidine
IUPAC Traditional name
2-{4-[(3-{[1-(5-chloro-2-methoxybenzenesulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}pyrimidine
Synonyms
2-{4-[3-({1-[(5-chloro-2-methoxyphenyl)sulfonyl]-4-piperidinyl}oxy)benzyl]-1-piperazinyl}pyrimidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33907621 external link Add to cart
Data Source Data ID Price
ChemBridge
33907621 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.8978734  LogD (pH = 7.4) 3.3632104 
Log P 3.5601256  Molar Refractivity 148.9631 cm3
Polarizability 57.715687 Å3 Polar Surface Area 88.1 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 3.54  LOG S -4.92 
Polar Surface Area 88.1 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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