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1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(2,3-dimethylphenoxy)ethan-1-one

ChemBase ID: 470419
Molecular Formular: C16H24N2O3
Molecular Mass: 292.37336
Monoisotopic Mass: 292.17869264
SMILES and InChIs

SMILES:
N1(C(=O)COc2c(c(ccc2)C)C)C[C@@H]([C@@H](CC1)N)OC
Canonical SMILES:
CO[C@H]1CN(CC[C@H]1N)C(=O)COc1cccc(c1C)C
InChI:
InChI=1S/C16H24N2O3/c1-11-5-4-6-14(12(11)2)21-10-16(19)18-8-7-13(17)15(9-18)20-3/h4-6,13,15H,7-10,17H2,1-3H3/t13-,15+/m1/s1
InChIKey:
OGVGEKPROMLXBC-HIFRSBDPSA-N

Cite this record

CBID:470419 http://www.chembase.cn/molecule-470419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(2,3-dimethylphenoxy)ethan-1-one
IUPAC Traditional name
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
Synonyms
(3S*,4R*)-1-[(2,3-dimethylphenoxy)acetyl]-3-methoxypiperidin-4-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.561226  H Acceptors
H Donor LogD (pH = 5.5) -1.8393078 
LogD (pH = 7.4) -0.746732  Log P 1.1248198 
Molar Refractivity 81.5339 cm3 Polarizability 31.967607 Å3
Polar Surface Area 64.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.14  LOG S -2.31 
Polar Surface Area 64.79 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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