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2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4H-chromen-4-one

ChemBase ID: 321773
Molecular Formular: C21H23N3O4
Molecular Mass: 381.42502
Monoisotopic Mass: 381.16885623
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(c3n(ccn3)CCOC)CCC2)cc(=O)c2c(o1)cccc2
Canonical SMILES:
COCCn1ccnc1C1CCCN(C1)C(=O)c1cc(=O)c2c(o1)cccc2
InChI:
InChI=1S/C21H23N3O4/c1-27-12-11-23-10-8-22-20(23)15-5-4-9-24(14-15)21(26)19-13-17(25)16-6-2-3-7-18(16)28-19/h2-3,6-8,10,13,15H,4-5,9,11-12,14H2,1H3
InChIKey:
HPXPRPRJXUOJER-UHFFFAOYSA-N

Cite this record

CBID:321773 http://www.chembase.cn/molecule-321773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4H-chromen-4-one
IUPAC Traditional name
2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}chromen-4-one
Synonyms
2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-4H-chromen-4-one

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 14.108104  H Acceptors
H Donor LogD (pH = 5.5) 0.885819 
LogD (pH = 7.4) 1.5166007  Log P 1.5444214 
Molar Refractivity 105.1869 cm3 Polarizability 39.70551 Å3
Polar Surface Area 73.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.49  LOG S -2.4 
Polar Surface Area 77.57 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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