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

N-(cyclopropylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

ChemBase ID: 420268
Molecular Formular: C18H24FN3O3
Molecular Mass: 349.3998632
Monoisotopic Mass: 349.18016986
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1c(cc(cc1)OC)F
Canonical SMILES:
COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCC1CC1
InChI:
InChI=1S/C18H24FN3O3/c1-25-14-5-4-13(15(19)8-14)11-22-7-6-20-18(24)16(22)9-17(23)21-10-12-2-3-12/h4-5,8,12,16H,2-3,6-7,9-11H2,1H3,(H,20,24)(H,21,23)
InChIKey:
NHRRUKLPPZSKLY-UHFFFAOYSA-N

Cite this record

CBID:420268 http://www.chembase.cn/molecule-420268.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(cyclopropylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
IUPAC Traditional name
N-(cyclopropylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
Synonyms
N-(cyclopropylmethyl)-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25947945 external link Add to cart
Data Source Data ID Price
ChemBridge
25947945 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.233928  H Acceptors
H Donor LogD (pH = 5.5) 0.51901513 
LogD (pH = 7.4) 0.74336076  Log P 0.7471281 
Molar Refractivity 91.305 cm3 Polarizability 35.300526 Å3
Polar Surface Area 70.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.23  LOG S -3.25 
Polar Surface Area 70.67 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