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164256250 molecular structure
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1-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

ChemBase ID: 200340
Molecular Formular: C25H25NO6
Molecular Mass: 435.4691
Monoisotopic Mass: 435.16818753
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
Canonical SMILES:
COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
InChI:
InChI=1S/C25H25NO6/c1-16-19-9-8-18(31-2)14-21(19)32-23(28)20(16)15-22(27)26-12-10-25(11-13-26,24(29)30)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,29,30)
InChIKey:
YBOTVKPNJJEZPG-UHFFFAOYSA-N

Cite this record

CBID:200340 http://www.chembase.cn/molecule-200340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
IUPAC Traditional name
1-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
PubChem SID
164256250
PubChem CID
1757627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9214725  H Acceptors
H Donor LogD (pH = 5.5) 1.2632896 
LogD (pH = 7.4) -0.35406867  Log P 2.8482988 
Molar Refractivity 117.5108 cm3 Polarizability 45.394165 Å3
Polar Surface Area 93.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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