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

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methylpiperidin-3-amine

ChemBase ID: 370079
Molecular Formular: C25H30N2O3
Molecular Mass: 406.5173
Monoisotopic Mass: 406.22564283
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(C#C)ccc2)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
Canonical SMILES:
COc1cc(CCN(C2CCCN(C2)C(=O)c2cccc(c2)C#C)C)ccc1OC
InChI:
InChI=1S/C25H30N2O3/c1-5-19-8-6-9-21(16-19)25(28)27-14-7-10-22(18-27)26(2)15-13-20-11-12-23(29-3)24(17-20)30-4/h1,6,8-9,11-12,16-17,22H,7,10,13-15,18H2,2-4H3
InChIKey:
GJNGPSJIGKEZTO-UHFFFAOYSA-N

Cite this record

CBID:370079 http://www.chembase.cn/molecule-370079.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methylpiperidin-3-amine
IUPAC Traditional name
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methylpiperidin-3-amine
Synonyms
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(3-ethynylbenzoyl)-N-methyl-3-piperidinamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18218745 external link Add to cart
Data Source Data ID Price
ChemBridge
18218745 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) 0.45623398  LogD (pH = 7.4) 2.0932198 
Log P 3.6040745  Molar Refractivity 117.6264 cm3
Polarizability 45.820724 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.71  LOG S -4.27 
Polar Surface Area 42.01 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