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204327-96-8 molecular structure
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(3R)-1,3-dibenzylpiperazine

ChemBase ID: 77681
Molecular Formular: C18H22N2
Molecular Mass: 266.38068
Monoisotopic Mass: 266.17829871
SMILES and InChIs

SMILES:
N1(C[C@H](NCC1)Cc1ccccc1)Cc1ccccc1
Canonical SMILES:
c1ccc(cc1)CN1CCN[C@@H](C1)Cc1ccccc1
InChI:
InChI=1S/C18H22N2/c1-3-7-16(8-4-1)13-18-15-20(12-11-19-18)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2/t18-/m1/s1
InChIKey:
AJNDRRBUHVZNKU-GOSISDBHSA-N

Cite this record

CBID:77681 http://www.chembase.cn/molecule-77681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-1,3-dibenzylpiperazine
IUPAC Traditional name
(3R)-1,3-dibenzylpiperazine
Synonyms
(3S)-1,3-Dibenzylpiperazine
CAS Number
204327-96-8
MDL Number
MFCD03787922
PubChem SID
162042553
PubChem CID
29957933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR15652 external link Add to cart Please log in.
Data Source Data ID
PubChem 29957933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.07655038  LogD (pH = 7.4) 1.513392 
Log P 3.4516156  Molar Refractivity 84.3939 cm3
Polarizability 33.31512 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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