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ethyl 1-[3-(2-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate

ChemBase ID: 370664
Molecular Formular: C23H25N5O4
Molecular Mass: 435.4757
Monoisotopic Mass: 435.19065431
SMILES and InChIs

SMILES:
n1(nnnc1)c1cc(C(=O)N2CC(C(=O)OCC)CCC2)cc(c1)c1c(OC)cccc1
Canonical SMILES:
CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)c1ccccc1OC)n1cnnn1
InChI:
InChI=1S/C23H25N5O4/c1-3-32-23(30)16-7-6-10-27(14-16)22(29)18-11-17(20-8-4-5-9-21(20)31-2)12-19(13-18)28-15-24-25-26-28/h4-5,8-9,11-13,15-16H,3,6-7,10,14H2,1-2H3
InChIKey:
ONEHGVJWJHKTAP-UHFFFAOYSA-N

Cite this record

CBID:370664 http://www.chembase.cn/molecule-370664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[3-(2-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
IUPAC Traditional name
ethyl 1-[3-(2-methoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
Synonyms
ethyl 1-{[2'-methoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-3-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 18303793 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.5299366  LogD (pH = 7.4) 2.5299368 
Log P 2.5299368  Molar Refractivity 121.2097 cm3
Polarizability 46.725853 Å3 Polar Surface Area 99.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -5.25 
Polar Surface Area 99.44 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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