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ethyl 1-(but-2-ynoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate

ChemBase ID: 510236
Molecular Formular: C20H25NO4
Molecular Mass: 343.4168
Monoisotopic Mass: 343.17835829
SMILES and InChIs

SMILES:
N1(C(=O)C#CC)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
Canonical SMILES:
CCOC(=O)C1(CCN(CC1)C(=O)C#CC)Cc1ccc(cc1)OC
InChI:
InChI=1S/C20H25NO4/c1-4-6-18(22)21-13-11-20(12-14-21,19(23)25-5-2)15-16-7-9-17(24-3)10-8-16/h7-10H,5,11-15H2,1-3H3
InChIKey:
MLIJWKBLYJMKRO-UHFFFAOYSA-N

Cite this record

CBID:510236 http://www.chembase.cn/molecule-510236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(but-2-ynoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(but-2-ynoyl)-4-[(4-methoxyphenyl)methyl]piperidine-4-carboxylate
Synonyms
ethyl 1-(2-butynoyl)-4-(4-methoxybenzyl)-4-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40495769 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.2113376  LogD (pH = 7.4) 3.2113376 
Log P 3.2113376  Molar Refractivity 96.4602 cm3
Polarizability 36.938557 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.52  LOG S -3.31 
Polar Surface Area 55.84 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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