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

ChemBase ID: 370389
Molecular Formular: C21H30N2O5
Molecular Mass: 390.4733
Monoisotopic Mass: 390.21547207
SMILES and InChIs

SMILES:
N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
Canonical SMILES:
COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
InChI:
InChI=1S/C21H30N2O5/c1-27-18-6-3-5-17(15-18)22-19(24)10-9-16-11-13-23(14-12-16)20(25)7-4-8-21(26)28-2/h3,5-6,15-16H,4,7-14H2,1-2H3,(H,22,24)
InChIKey:
VDBJXDZLFKALIU-UHFFFAOYSA-N

Cite this record

CBID:370389 http://www.chembase.cn/molecule-370389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-5-oxopentanoate
IUPAC Traditional name
methyl 5-(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidin-1-yl)-5-oxopentanoate
Synonyms
methyl 5-(4-{3-[(3-methoxyphenyl)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 13.785154  H Acceptors
H Donor LogD (pH = 5.5) 1.8153005 
LogD (pH = 7.4) 1.8153005  Log P 1.8153007 
Molar Refractivity 106.8212 cm3 Polarizability 41.099487 Å3
Polar Surface Area 84.94 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.07  LOG S -4.46 
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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