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68078-10-4 molecular structure
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1-phenylpiperidine-2-carbonitrile

ChemBase ID: 289149
Molecular Formular: C12H14N2
Molecular Mass: 186.25296
Monoisotopic Mass: 186.11569846
SMILES and InChIs

SMILES:
N#CC1N(c2ccccc2)CCCC1
Canonical SMILES:
N#CC1CCCCN1c1ccccc1
InChI:
InChI=1S/C12H14N2/c13-10-12-8-4-5-9-14(12)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-9H2
InChIKey:
HGRUZNGXEJJQCQ-UHFFFAOYSA-N

Cite this record

CBID:289149 http://www.chembase.cn/molecule-289149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenylpiperidine-2-carbonitrile
IUPAC Traditional name
1-phenylpiperidine-2-carbonitrile
Synonyms
1-Phenylpiperidine-2-carbonitrile
CAS Number
68078-10-4
MDL Number
MFCD21603820
PubChem SID
180674680
PubChem CID
11309958

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD216735 Please log in.
Data Source Data ID
PubChem 11309958 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6795442  LogD (pH = 7.4) 2.6795442 
Log P 2.6795442  Molar Refractivity 57.4378 cm3
Polarizability 21.639236 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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