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4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methylphenol

ChemBase ID: 340579
Molecular Formular: C17H26N2O2
Molecular Mass: 290.40054
Monoisotopic Mass: 290.19942808
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(cc2)O)C)CC(N(CC1)C(C)C)CC
Canonical SMILES:
CCC1CN(CCN1C(C)C)C(=O)c1ccc(c(c1)C)O
InChI:
InChI=1S/C17H26N2O2/c1-5-15-11-18(8-9-19(15)12(2)3)17(21)14-6-7-16(20)13(4)10-14/h6-7,10,12,15,20H,5,8-9,11H2,1-4H3
InChIKey:
XUYGVPKRDOUXAF-UHFFFAOYSA-N

Cite this record

CBID:340579 http://www.chembase.cn/molecule-340579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-2-methylphenol
IUPAC Traditional name
4-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-2-methylphenol
Synonyms
4-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-methylphenol

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 8.889982  H Acceptors
H Donor LogD (pH = 5.5) 0.57099664 
LogD (pH = 7.4) 2.3200293  Log P 2.6753998 
Molar Refractivity 86.1122 cm3 Polarizability 32.898952 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.35  LOG S -2.75 
Polar Surface Area 43.78 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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