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

N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide

ChemBase ID: 450129
Molecular Formular: C25H29N5O3
Molecular Mass: 447.52946
Monoisotopic Mass: 447.22703981
SMILES and InChIs

SMILES:
n1nc2c(n1CCCNC(=O)c1ccc(OC3CCN(C(=O)C4CC4)CC3)cc1)cccc2
Canonical SMILES:
O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCCn1nnc2c1cccc2)C1CC1
InChI:
InChI=1S/C25H29N5O3/c31-24(26-14-3-15-30-23-5-2-1-4-22(23)27-28-30)18-8-10-20(11-9-18)33-21-12-16-29(17-13-21)25(32)19-6-7-19/h1-2,4-5,8-11,19,21H,3,6-7,12-17H2,(H,26,31)
InChIKey:
RQIITUSUFIRPJT-UHFFFAOYSA-N

Cite this record

CBID:450129 http://www.chembase.cn/molecule-450129.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
IUPAC Traditional name
N-[3-(1,2,3-benzotriazol-1-yl)propyl]-4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]benzamide
Synonyms
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30679892 external link Add to cart
Data Source Data ID Price
ChemBridge
30679892 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 15.063524  H Acceptors
H Donor LogD (pH = 5.5) 2.2367759 
LogD (pH = 7.4) 2.2367806  Log P 2.2367806 
Molar Refractivity 135.7883 cm3 Polarizability 48.720238 Å3
Polar Surface Area 89.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.56  LOG S -6.01 
Polar Surface Area 89.35 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