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

3-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-2-carboxamide

ChemBase ID: 341502
Molecular Formular: C21H27ClN2O2S
Molecular Mass: 406.96928
Monoisotopic Mass: 406.14817679
SMILES and InChIs

SMILES:
c1(C(=O)N(CC2CCN(CCc3ccc(cc3)OC)CC2)C)c(ccs1)Cl
Canonical SMILES:
COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1sccc1Cl)C
InChI:
InChI=1S/C21H27ClN2O2S/c1-23(21(25)20-19(22)10-14-27-20)15-17-8-12-24(13-9-17)11-7-16-3-5-18(26-2)6-4-16/h3-6,10,14,17H,7-9,11-13,15H2,1-2H3
InChIKey:
UEDHDXNSLCSNDM-UHFFFAOYSA-N

Cite this record

CBID:341502 http://www.chembase.cn/molecule-341502.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-2-carboxamide
IUPAC Traditional name
3-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methylthiophene-2-carboxamide
Synonyms
3-chloro-N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-thiophenecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14028555 external link Add to cart
Data Source Data ID Price
ChemBridge
14028555 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) 0.89714473  LogD (pH = 7.4) 2.4572406 
Log P 4.1310344  Molar Refractivity 112.7244 cm3
Polarizability 43.13757 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.83  LOG S -4.17 
Polar Surface Area 32.78 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