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methyl 5-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-5-oxopentanoate

ChemBase ID: 410059
Molecular Formular: C22H32N2O5
Molecular Mass: 404.49988
Monoisotopic Mass: 404.23112213
SMILES and InChIs

SMILES:
N1(C(=O)CCCC(=O)OC)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
Canonical SMILES:
COC(=O)CCCC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
InChI:
InChI=1S/C22H32N2O5/c1-16-14-18(28-2)10-11-19(16)23-20(25)12-9-17-6-5-13-24(15-17)21(26)7-4-8-22(27)29-3/h10-11,14,17H,4-9,12-13,15H2,1-3H3,(H,23,25)
InChIKey:
YSISAXFWKKIAPN-UHFFFAOYSA-N

Cite this record

CBID:410059 http://www.chembase.cn/molecule-410059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-5-oxopentanoate
IUPAC Traditional name
methyl 5-(3-{2-[(4-methoxy-2-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-5-oxopentanoate
Synonyms
methyl 5-(3-{3-[(4-methoxy-2-methylphenyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate

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 14.988184  H Acceptors
H Donor LogD (pH = 5.5) 2.4066756 
LogD (pH = 7.4) 2.4066758  Log P 2.4066758 
Molar Refractivity 111.7854 cm3 Polarizability 42.859947 Å3
Polar Surface Area 84.94 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.92  LOG S -4.86 
Polar Surface Area 84.94 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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