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1-(4-{[(1-benzothiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

ChemBase ID: 322239
Molecular Formular: C24H30N2O2S
Molecular Mass: 410.5722
Monoisotopic Mass: 410.20279921
SMILES and InChIs

SMILES:
s1c(cc2c1cccc2)CNCc1ccc(OCC(CN2CCCCC2)O)cc1
Canonical SMILES:
OC(CN1CCCCC1)COc1ccc(cc1)CNCc1cc2c(s1)cccc2
InChI:
InChI=1S/C24H30N2O2S/c27-21(17-26-12-4-1-5-13-26)18-28-22-10-8-19(9-11-22)15-25-16-23-14-20-6-2-3-7-24(20)29-23/h2-3,6-11,14,21,25,27H,1,4-5,12-13,15-18H2
InChIKey:
VLTSPQPQSKHBAN-UHFFFAOYSA-N

Cite this record

CBID:322239 http://www.chembase.cn/molecule-322239.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-{[(1-benzothiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
IUPAC Traditional name
1-(4-{[(1-benzothiophen-2-ylmethyl)amino]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
Synonyms
1-(4-{[(1-benzothien-2-ylmethyl)amino]methyl}phenoxy)-3-(1-piperidinyl)-2-propanol

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 14.07913  H Acceptors
H Donor LogD (pH = 5.5) -1.7391022 
LogD (pH = 7.4) 1.4710097  Log P 4.345536 
Molar Refractivity 119.6296 cm3 Polarizability 48.15374 Å3
Polar Surface Area 44.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.09  LOG S -4.28 
Polar Surface Area 44.73 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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