Home > Compound List > Compound details
5766-79-0 molecular structure
click picture or here to close

2-phenyl-2-(piperidin-1-yl)acetonitrile

ChemBase ID: 102008
Molecular Formular: C13H16N2
Molecular Mass: 200.27954
Monoisotopic Mass: 200.13134852
SMILES and InChIs

SMILES:
N1(C(C#N)c2ccccc2)CCCCC1
Canonical SMILES:
N#CC(c1ccccc1)N1CCCCC1
InChI:
InChI=1S/C13H16N2/c14-11-13(12-7-3-1-4-8-12)15-9-5-2-6-10-15/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKey:
IXQJQHORYHYKBD-UHFFFAOYSA-N

Cite this record

CBID:102008 http://www.chembase.cn/molecule-102008.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-2-(piperidin-1-yl)acetonitrile
IUPAC Traditional name
2-phenyl-2-(piperidin-1-yl)acetonitrile
Synonyms
2-phenyl-2-piperidinoacetonitrile
CAS Number
5766-79-0
MDL Number
MFCD00023711
PubChem SID
162088359
PubChem CID
21989

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Maybridge
XBX00107 external link Add to cart Please log in.
Data Source Data ID
PubChem 21989 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.92007  H Acceptors
H Donor LogD (pH = 5.5) 2.110735 
LogD (pH = 7.4) 2.5046375  Log P 2.5128973 
Molar Refractivity 61.5519 cm3 Polarizability 23.877607 Å3
Polar Surface Area 27.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

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