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3-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}pyrrolidin-3-ol

ChemBase ID: 370139
Molecular Formular: C17H27N3O
Molecular Mass: 289.41578
Monoisotopic Mass: 289.2154125
SMILES and InChIs

SMILES:
N1(c2c(ccc(c2)C)C)CCN(CC2(CCNC2)O)CC1
Canonical SMILES:
Cc1ccc(c(c1)N1CCN(CC1)CC1(O)CCNC1)C
InChI:
InChI=1S/C17H27N3O/c1-14-3-4-15(2)16(11-14)20-9-7-19(8-10-20)13-17(21)5-6-18-12-17/h3-4,11,18,21H,5-10,12-13H2,1-2H3
InChIKey:
UYZJQWNRTXBEQF-UHFFFAOYSA-N

Cite this record

CBID:370139 http://www.chembase.cn/molecule-370139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}pyrrolidin-3-ol
IUPAC Traditional name
3-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}pyrrolidin-3-ol
Synonyms
3-{[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl}pyrrolidin-3-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.016082  H Acceptors
H Donor LogD (pH = 5.5) -2.8750527 
LogD (pH = 7.4) -1.2864635  Log P 1.7727172 
Molar Refractivity 88.092 cm3 Polarizability 33.794678 Å3
Polar Surface Area 38.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.84  LOG S -1.87 
Polar Surface Area 38.74 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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