Home > Compound List > Compound details
 molecular structure
click picture or here to close

3-(1H-imidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one

ChemBase ID: 370103
Molecular Formular: C19H25N3O2
Molecular Mass: 327.4207
Monoisotopic Mass: 327.19467706
SMILES and InChIs

SMILES:
C(=O)(N1CCC(Oc2cc(ccc2)C)CC1)CC(n1cncc1)C
Canonical SMILES:
Cc1cccc(c1)OC1CCN(CC1)C(=O)CC(n1cncc1)C
InChI:
InChI=1S/C19H25N3O2/c1-15-4-3-5-18(12-15)24-17-6-9-21(10-7-17)19(23)13-16(2)22-11-8-20-14-22/h3-5,8,11-12,14,16-17H,6-7,9-10,13H2,1-2H3
InChIKey:
WRYRPSYOTRFOLC-UHFFFAOYSA-N

Cite this record

CBID:370103 http://www.chembase.cn/molecule-370103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one
IUPAC Traditional name
3-(imidazol-1-yl)-1-[4-(3-methylphenoxy)piperidin-1-yl]butan-1-one
Synonyms
1-[3-(1H-imidazol-1-yl)butanoyl]-4-(3-methylphenoxy)piperidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18222027 external link Add to cart
Data Source Data ID Price
ChemBridge
18222027 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.48679  LogD (pH = 7.4) 1.9513484 
Log P 2.0160651  Molar Refractivity 93.7533 cm3
Polarizability 36.230244 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -3.82 
Polar Surface Area 47.36 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle