Home > Compound List > Compound details
1060814-15-4 molecular structure
click picture or here to close

3-(3-benzylpiperazin-1-yl)propanoic acid

ChemBase ID: 815298
Molecular Formular: C14H20N2O2
Molecular Mass: 248.3208
Monoisotopic Mass: 248.15247789
SMILES and InChIs

SMILES:
C(=O)(CCN1CC(NCC1)Cc1ccccc1)O
Canonical SMILES:
OC(=O)CCN1CCNC(C1)Cc1ccccc1
InChI:
InChI=1S/C14H20N2O2/c17-14(18)6-8-16-9-7-15-13(11-16)10-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,17,18)
InChIKey:
RWBFHVMCLGMSFK-UHFFFAOYSA-N

Cite this record

CBID:815298 http://www.chembase.cn/molecule-815298.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-benzylpiperazin-1-yl)propanoic acid
IUPAC Traditional name
3-(3-benzylpiperazin-1-yl)propanoic acid
Synonyms
3-(3-benzylpiperazin-1-yl)propanoic acid
CAS Number
1060814-15-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37561 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37561 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.639086  H Acceptors
H Donor LogD (pH = 5.5) -1.3448337 
LogD (pH = 7.4) -1.1792743  Log P -1.1812298 
Molar Refractivity 70.5653 cm3 Polarizability 27.816498 Å3
Polar Surface Area 52.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% 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