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1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

ChemBase ID: 410222
Molecular Formular: C19H25NO5
Molecular Mass: 347.4055
Monoisotopic Mass: 347.17327291
SMILES and InChIs

SMILES:
N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)CCC(C(=O)O)CC1
Canonical SMILES:
CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCC(CC1)C(=O)O
InChI:
InChI=1S/C19H25NO5/c1-3-25-17-6-4-15(12-13(17)2)16(21)5-7-18(22)20-10-8-14(9-11-20)19(23)24/h4,6,12,14H,3,5,7-11H2,1-2H3,(H,23,24)
InChIKey:
RRFKZECZGKNEOO-UHFFFAOYSA-N

Cite this record

CBID:410222 http://www.chembase.cn/molecule-410222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
IUPAC Traditional name
1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
Synonyms
1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 4.1372437  H Acceptors
H Donor LogD (pH = 5.5) 0.40358466 
LogD (pH = 7.4) -1.2933252  Log P 1.7818344 
Molar Refractivity 93.6046 cm3 Polarizability 35.94983 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.82  LOG S -3.29 
Polar Surface Area 83.91 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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