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2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

ChemBase ID: 341582
Molecular Formular: C21H30ClN3OS
Molecular Mass: 408.0004
Monoisotopic Mass: 407.17981128
SMILES and InChIs

SMILES:
c1(c(c2c(s1)cccc2)Cl)CN1CC(N(CC1)C1CCN(CC1)C)CCO
Canonical SMILES:
OCCC1CN(CCN1C1CCN(CC1)C)Cc1sc2c(c1Cl)cccc2
InChI:
InChI=1S/C21H30ClN3OS/c1-23-9-6-16(7-10-23)25-12-11-24(14-17(25)8-13-26)15-20-21(22)18-4-2-3-5-19(18)27-20/h2-5,16-17,26H,6-15H2,1H3
InChIKey:
LRLHJJYOSSBIIT-UHFFFAOYSA-N

Cite this record

CBID:341582 http://www.chembase.cn/molecule-341582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
Synonyms
2-[4-[(3-chloro-1-benzothien-2-yl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

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)
Acid pKa 15.921745  H Acceptors
H Donor LogD (pH = 5.5) -2.5497644 
LogD (pH = 7.4) 0.7114452  Log P 2.830702 
Molar Refractivity 114.8588 cm3 Polarizability 46.068573 Å3
Polar Surface Area 29.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.84  LOG S -1.67 
Polar Surface Area 29.95 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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