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1-(2-methoxy-4-methylbenzenesulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

ChemBase ID: 320306
Molecular Formular: C17H23N3O3S
Molecular Mass: 349.44782
Monoisotopic Mass: 349.14601261
SMILES and InChIs

SMILES:
S(=O)(=O)(c1c(cc(cc1)C)OC)N1CCC(c2n(ccn2)C)CC1
Canonical SMILES:
COc1cc(C)ccc1S(=O)(=O)N1CCC(CC1)c1nccn1C
InChI:
InChI=1S/C17H23N3O3S/c1-13-4-5-16(15(12-13)23-3)24(21,22)20-9-6-14(7-10-20)17-18-8-11-19(17)2/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3
InChIKey:
DYBIPHCZBVSKTJ-UHFFFAOYSA-N

Cite this record

CBID:320306 http://www.chembase.cn/molecule-320306.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methoxy-4-methylbenzenesulfonyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
IUPAC Traditional name
1-(2-methoxy-4-methylbenzenesulfonyl)-4-(1-methylimidazol-2-yl)piperidine
Synonyms
1-[(2-methoxy-4-methylphenyl)sulfonyl]-4-(1-methyl-1H-imidazol-2-yl)piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10988775 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
H Donor Log P 2.03 
LOG S -3.48  Polar Surface Area 64.43 Å2
Rotatable Bonds H Acceptors
LogD (pH = 5.5) 1.1844733  LogD (pH = 7.4) 1.84772 
Log P 1.8803518  Molar Refractivity 93.6021 cm3
Polarizability 36.553226 Å3 Polar Surface Area 64.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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