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1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

ChemBase ID: 320676
Molecular Formular: C20H27N3O4
Molecular Mass: 373.44608
Monoisotopic Mass: 373.20015636
SMILES and InChIs

SMILES:
N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC(Cn2cncc2)CCC1
Canonical SMILES:
COc1cc(CC(=O)N2CCCC(C2)Cn2cncc2)cc(c1OC)OC
InChI:
InChI=1S/C20H27N3O4/c1-25-17-9-16(10-18(26-2)20(17)27-3)11-19(24)23-7-4-5-15(13-23)12-22-8-6-21-14-22/h6,8-10,14-15H,4-5,7,11-13H2,1-3H3
InChIKey:
LOQRXEXYVYIQOT-UHFFFAOYSA-N

Cite this record

CBID:320676 http://www.chembase.cn/molecule-320676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
Synonyms
3-(1H-imidazol-1-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11039020 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.6630465  LogD (pH = 7.4) 1.1272577 
Log P 1.1956358  Molar Refractivity 102.4625 cm3
Polarizability 39.52098 Å3 Polar Surface Area 65.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.18  LOG S -2.93 
Polar Surface Area 65.82 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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