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856936-55-5 molecular structure
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tert-butyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate

ChemBase ID: 292664
Molecular Formular: C18H25NO4
Molecular Mass: 319.3954
Monoisotopic Mass: 319.17835829
SMILES and InChIs

SMILES:
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
COc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-11-9-14(10-12-19)16(20)13-5-7-15(22-4)8-6-13/h5-8,14H,9-12H2,1-4H3
InChIKey:
NXVCFLXGRYUZIA-UHFFFAOYSA-N

Cite this record

CBID:292664 http://www.chembase.cn/molecule-292664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(4-methoxybenzoyl)piperidine-1-carboxylate
CAS Number
856936-55-5
PubChem SID
180678195
PubChem CID
49760136

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241523 Please log in.
Data Source Data ID
PubChem 49760136 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.440775  H Acceptors
H Donor LogD (pH = 5.5) 2.759993 
LogD (pH = 7.4) 2.759993  Log P 2.759993 
Molar Refractivity 88.3507 cm3 Polarizability 34.334827 Å3
Polar Surface Area 55.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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