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1-methanesulfonyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine

ChemBase ID: 323133
Molecular Formular: C16H23NO4S
Molecular Mass: 325.42312
Monoisotopic Mass: 325.13477922
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)C
Canonical SMILES:
COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)S(=O)(=O)C
InChI:
InChI=1S/C16H23NO4S/c1-11-8-14(9-12(2)16(11)21-3)15(18)13-6-5-7-17(10-13)22(4,19)20/h8-9,13H,5-7,10H2,1-4H3
InChIKey:
ZLUMHUFNBPPJKF-UHFFFAOYSA-N

Cite this record

CBID:323133 http://www.chembase.cn/molecule-323133.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
IUPAC Traditional name
1-methanesulfonyl-3-(4-methoxy-3,5-dimethylbenzoyl)piperidine
Synonyms
(4-methoxy-3,5-dimethylphenyl)[1-(methylsulfonyl)-3-piperidinyl]methanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11387649 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.481773  H Acceptors
H Donor LogD (pH = 5.5) 1.7645313 
LogD (pH = 7.4) 1.7645313  Log P 1.7645313 
Molar Refractivity 86.4509 cm3 Polarizability 33.926308 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.0  LOG S -2.81 
Polar Surface Area 63.68 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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