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1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one

ChemBase ID: 470714
Molecular Formular: C21H30N2O3
Molecular Mass: 358.4745
Monoisotopic Mass: 358.22564283
SMILES and InChIs

SMILES:
N1(C(=O)CN2C(=O)CCCCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
Canonical SMILES:
O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CN1CCCCCC1=O
InChI:
InChI=1S/C21H30N2O3/c1-21(26)11-13-23(15-18(21)14-17-8-4-2-5-9-17)20(25)16-22-12-7-3-6-10-19(22)24/h2,4-5,8-9,18,26H,3,6-7,10-16H2,1H3/t18-,21+/m0/s1
InChIKey:
JUGXNWBZDOTDED-GHTZIAJQSA-N

Cite this record

CBID:470714 http://www.chembase.cn/molecule-470714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
IUPAC Traditional name
1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one
Synonyms
1-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}azepan-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.696472  H Acceptors
H Donor LogD (pH = 5.5) 1.3079293 
LogD (pH = 7.4) 1.3079294  Log P 1.3079294 
Molar Refractivity 101.5317 cm3 Polarizability 39.531002 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.48  LOG S -3.93 
Polar Surface Area 60.85 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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