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3-(methanesulfonylmethyl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidine

ChemBase ID: 322212
Molecular Formular: C18H25NO4S
Molecular Mass: 351.4604
Monoisotopic Mass: 351.15042929
SMILES and InChIs

SMILES:
S(=O)(=O)(CC1CN(CC2=Cc3c(OC2)c(OC)ccc3)CCC1)C
Canonical SMILES:
COc1cccc2c1OCC(=C2)CN1CCCC(C1)CS(=O)(=O)C
InChI:
InChI=1S/C18H25NO4S/c1-22-17-7-3-6-16-9-15(12-23-18(16)17)11-19-8-4-5-14(10-19)13-24(2,20)21/h3,6-7,9,14H,4-5,8,10-13H2,1-2H3
InChIKey:
CLYDCIAGVPVQTB-UHFFFAOYSA-N

Cite this record

CBID:322212 http://www.chembase.cn/molecule-322212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methanesulfonylmethyl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidine
IUPAC Traditional name
3-(methanesulfonylmethyl)-1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidine
Synonyms
1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.27032942  LogD (pH = 7.4) 0.81361556 
Log P 0.8803945  Molar Refractivity 96.2733 cm3
Polarizability 37.859776 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -2.47 
Polar Surface Area 55.84 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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