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

3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide

ChemBase ID: 866186
Molecular Formular: C21H30ClN5O2
Molecular Mass: 419.9482
Monoisotopic Mass: 419.20880291
SMILES and InChIs

SMILES:
c1(cn(nc1)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
Canonical SMILES:
CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnn(c1)C)C
InChI:
InChI=1S/C21H30ClN5O2/c1-25(2)11-8-23-21(28)17-4-5-20(19(22)12-17)29-18-6-9-27(10-7-18)15-16-13-24-26(3)14-16/h4-5,12-14,18H,6-11,15H2,1-3H3,(H,23,28)
InChIKey:
RHPXSYGRBCOJLJ-UHFFFAOYSA-N

Cite this record

CBID:866186 http://www.chembase.cn/molecule-866186.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
IUPAC Traditional name
3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
Synonyms
3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66812364 external link Add to cart
Data Source Data ID Price
ChemBridge
66812364 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 14.673979  H Acceptors
H Donor LogD (pH = 5.5) -3.3738217 
LogD (pH = 7.4) 0.079030864  Log P 1.6917194 
Molar Refractivity 128.2873 cm3 Polarizability 44.635384 Å3
Polar Surface Area 62.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.05  LOG S -3.69 
Polar Surface Area 62.63 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