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1-[1-(but-2-ynoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide

ChemBase ID: 370421
Molecular Formular: C23H31N3O2
Molecular Mass: 381.51114
Monoisotopic Mass: 381.24162725
SMILES and InChIs

SMILES:
N1(C(=O)C#CC)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
Canonical SMILES:
CC#CC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
InChI:
InChI=1S/C23H31N3O2/c1-2-6-22(27)26-17-12-21(13-18-26)25-15-10-20(11-16-25)23(28)24-14-9-19-7-4-3-5-8-19/h3-5,7-8,20-21H,9-18H2,1H3,(H,24,28)
InChIKey:
KZTXLFUBKFKKJB-UHFFFAOYSA-N

Cite this record

CBID:370421 http://www.chembase.cn/molecule-370421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(but-2-ynoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
IUPAC Traditional name
1-[1-(but-2-ynoyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-4-carboxamide
Synonyms
1'-(2-butynoyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

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 16.042475  H Acceptors
H Donor LogD (pH = 5.5) -1.0758448 
LogD (pH = 7.4) 0.44781062  Log P 2.1885939 
Molar Refractivity 112.8199 cm3 Polarizability 43.023605 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.8  LOG S -4.56 
Polar Surface Area 52.65 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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