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4-(4-methoxyphenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]butan-1-one

ChemBase ID: 340110
Molecular Formular: C21H27N3O3
Molecular Mass: 369.45738
Monoisotopic Mass: 369.20524174
SMILES and InChIs

SMILES:
c1(C(=O)C2CN(C(=O)CCCc3ccc(cc3)OC)CCC2)n(ccn1)C
Canonical SMILES:
COc1ccc(cc1)CCCC(=O)N1CCCC(C1)C(=O)c1nccn1C
InChI:
InChI=1S/C21H27N3O3/c1-23-14-12-22-21(23)20(26)17-6-4-13-24(15-17)19(25)7-3-5-16-8-10-18(27-2)11-9-16/h8-12,14,17H,3-7,13,15H2,1-2H3
InChIKey:
JGKVZMVDYYOVDX-UHFFFAOYSA-N

Cite this record

CBID:340110 http://www.chembase.cn/molecule-340110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]butan-1-one
IUPAC Traditional name
4-(4-methoxyphenyl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]butan-1-one
Synonyms
{1-[4-(4-methoxyphenyl)butanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

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 15.694253  H Acceptors
H Donor LogD (pH = 5.5) 2.4326866 
LogD (pH = 7.4) 2.4486694  Log P 2.4488778 
Molar Refractivity 104.0201 cm3 Polarizability 39.977234 Å3
Polar Surface Area 64.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.25  LOG S -3.81 
Polar Surface Area 64.43 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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