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

1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one

ChemBase ID: 370061
Molecular Formular: C20H31N3O2
Molecular Mass: 345.47904
Monoisotopic Mass: 345.24162725
SMILES and InChIs

SMILES:
N1(C(=O)CC2CCN(CC2)CCC)CCC(CC1)(c1cnccc1)O
Canonical SMILES:
CCCN1CCC(CC1)CC(=O)N1CCC(CC1)(O)c1cccnc1
InChI:
InChI=1S/C20H31N3O2/c1-2-10-22-11-5-17(6-12-22)15-19(24)23-13-7-20(25,8-14-23)18-4-3-9-21-16-18/h3-4,9,16-17,25H,2,5-8,10-15H2,1H3
InChIKey:
NHYIOBNYGVJSDG-UHFFFAOYSA-N

Cite this record

CBID:370061 http://www.chembase.cn/molecule-370061.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethan-1-one
IUPAC Traditional name
1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(1-propylpiperidin-4-yl)ethanone
Synonyms
1-[(1-propyl-4-piperidinyl)acetyl]-4-(3-pyridinyl)-4-piperidinol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18214671 external link Add to cart
Data Source Data ID Price
ChemBridge
18214671 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Polar Surface Area 56.67 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 1.43  LOG S -2.94 
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.785579  H Acceptors
H Donor LogD (pH = 5.5) -2.6747596 
LogD (pH = 7.4) -1.2229267  Log P 0.7202505 
Molar Refractivity 99.9029 cm3 Polarizability 38.942997 Å3
Polar Surface Area 56.67 Å2

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