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

2-(3-methoxyphenyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

ChemBase ID: 341529
Molecular Formular: C24H35N3O3
Molecular Mass: 413.553
Monoisotopic Mass: 413.267842
SMILES and InChIs

SMILES:
C(=O)(N1CCCC1)C1CCN(C2CCN(C(=O)Cc3cc(OC)ccc3)CC2)CC1
Canonical SMILES:
COc1cccc(c1)CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCCC1
InChI:
InChI=1S/C24H35N3O3/c1-30-22-6-4-5-19(17-22)18-23(28)26-15-9-21(10-16-26)25-13-7-20(8-14-25)24(29)27-11-2-3-12-27/h4-6,17,20-21H,2-3,7-16,18H2,1H3
InChIKey:
XBRRFVWNADKHHQ-UHFFFAOYSA-N

Cite this record

CBID:341529 http://www.chembase.cn/molecule-341529.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-methoxyphenyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
IUPAC Traditional name
2-(3-methoxyphenyl)-1-{4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}ethanone
Synonyms
1'-[(3-methoxyphenyl)acetyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14032074 external link Add to cart
Data Source Data ID Price
ChemBridge
14032074 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.0418997  LogD (pH = 7.4) -0.54182833 
Log P 1.2398561  Molar Refractivity 118.434 cm3
Polarizability 45.90782 Å3 Polar Surface Area 53.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.71  LOG S -2.27 
Polar Surface Area 53.09 Å2 Rotatable Bonds

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